Search

C24H16N2O3S, triclinic, P1‾$\overline{1}$ (no. 2), a = 6.7738(3) Å, b = 11.6072(6) Å, c = 13.6060(9) Å, α = 69.197(6)°, β = 87.025(5)°, γ = 76.990(4)°, V = 973.90(10) Å3, Z = 2, Rgt(F) = 0.0482, wRref(F2) = 1191, T = 293(2) K.

C25H21N5OS, monoclinic, P21/n (no. 14), a = 12.9303(5) Å, b = 9.1111(4) Å, c = 18.7111(8) Å, β = 97.879(4)°, V = 2183.53(16) Å3, Z = 4, Rgt(F) = 0.0487, wRref(F2) = 0.1327, T = 293(2) K.

Photocatalyst‐enzyme coupled system for harnessing solar light stands out as a highly promising avenue that facilitates bio‐transformation and produces solar fuels. This study explores the integration of a metal‐free photocatalyst in the bio‐reduction of furfural to produce furfuryl alcohol. However, the bio‐reduction of furfural to produce furfuryl alcohol faces challenges due to harsh reaction conditions and expensive catalysts. Likewise, photocatalysts confront various research obstacles, including the absence of long‐lasting photogenerated charge carriers (electrons and holes), stability, and reusability. This work introduces an eco‐friendly and benign catalytic system, featuring an easily prepared photocatalyst using TBA (2,4,6‐tribromo aniline) by standard Ullman coupling. The newly designed polymeric tribromo aniline (PTBA) is cost‐effective, with outstanding light harvesting characteristics, appropriate energy band gap, and remarkably enhanced ability for transfer and migration of photo‐generated carriers. The research aims to optimize parameters for efficient conversion of furfural to produce furfuryl alcohol and also the photocatalytic production of NADH (80.08 %) from consumed NAD+. The photocatalytic efficiency was estimated by the yield percentage of this organic transformation. The absence of metals in the photocatalyst enhances sustainability, showcasing its potential in the green synthesis of furfuryl alcohol which is a valuable chemical with diverse applications. [ABSTRACT FROM AUTHOR]

Carbon dioxide reduction together with aerobic oxidative cyclization using eosin Y-based light-harvesting photocatalysts remains a key challenge. In this study, we present the first-ever synthesis of unique in situ Se-infused eosin Y (Sein–EY) flexible photocatalysts through a simple one-pot method. The as-synthesized Sein–EY flexible film photocatalyst exhibits outstanding performance for the production of formic acid (204 μM in 2 h) and aerobic oxidative cyclization of thioamides via the formation of C–N/C–S bonds with outstanding yields (98.6%) when exposed to solar light. The presence of infused Se significantly extends the solar light absorption capacity of the Sein–EY photocatalyst, reaching up to 580 nm. This study opens up a new pathway for the rational design and synthesis of potentially effective Se-infused-EY photocatalysts through a simple and scalable method, enabling both solar chemical production and efficient one-pot three-component reactions. [ABSTRACT FROM AUTHOR]

The epidermal growth factor receptor (EGFR) sensitivity to tyrosine kinase inhibitors gefitinib and erlotinib-activated mutants is common in non-small cell lung cancer. An in-silico screening study of quinazolines and pyridopyrimidines against the wild-type (WT) and mutation of EGFR tyrosine kinase inhibitors was conducted, employing several computational approaches such as covalent docking and molecular dynamics simulation followed by reactivity and the absorption, distribution, metabolism, excretion, and toxicity (ADMET). Twenty-two heterocyclic compounds were screened by covalent docking against WT and mutated proteins (L858R and T790M). Compounds 4 and 19, which contain quinazoline[3,4-d]pyrimidine and pyrido[3,4-d]pyrimidine, respectively, were found to have an affinity toward the wild-type and the mutant protein. In addition, they had good chemical reactivity and kinetic stability toward the WT and mutations and desirable ADMET properties. These findings reveal new, robust, and irreversible tyrosine kinase inhibitors for the WT and its mutant proteins. [ABSTRACT FROM AUTHOR]

The reaction of equimolar quantities of 3-(1-(4-methoxyphenyl)-5-methyl-1H-1,2,3-triazol-4-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde and (2,4,6-trichlorophenyl)hydrazine in ethanol containing concentrated hydrochloric acid (0.2 mL; 37%) as a catalyst under reflux for 2 h yielded 1-(1-(benzofuran-2-yl)ethylidene)-2-(2,4,6-trichlorophenyl)hydrazine. The crude produced was purified by crystallization using dimethylformamide to provide the title heterocycle in a 95% yield. The structure of the newly synthesized heterocycle was confirmed through X-ray diffraction and spectral analyses. [ABSTRACT FROM AUTHOR]

Various 9‐(substituted phenoxycarbonyl)‐10‐methylacridinium trifluoromethanesulfonates possessing electron‐withdrawing substituents have been synthesized. The effect of substituents on the stability of the acridinium esters (AEs) at various temperatures in different buffers and the chemiluminescent properties have been examined. There was little correlation between the chemiluminescent properties of AEs and the pKa values of their associated phenols, but the steric effects of the ortho‐substituents in the phenoxy group, as well as their electron‐withdrawing natures, seem to play an important role in determining the properties. In general, when two identical substituents are present in the 2‐ and 6‐positions, the compound is significantly more stable than when only a single substituent is present, presumably because of greater steric hindrance from the second group. The exception is the 2,6‐difluorophenyl ester, which is less stable than the 2‐fluorophenyl ester, presumably because the fluoro group is small. Addition of a third electron‐withdrawing substituent at the 4‐position, where it has no steric influence, typically increases susceptibility to decomposition. The presence of a nitro group has a significant destabilizing effect on AEs. Of the AEs studied, the 4‐chlorophenyl ester showed the greatest chemiluminescent yield, while the 2‐iodo‐6‐(trifluoromethyl)phenyl ester group showed the greatest stability in low pH buffers. [ABSTRACT FROM AUTHOR]

C22H10Br4N4O3S, monoclinic, P21/c (no. 14), a = 9.3725(6) Å, b = 20.0436(12) Å, c = 15.3281(11) Å, β = 102.896(6)°, V = 2806.9(3) Å3, Z = 4, Rgt(F) = 0.0575, wRref(F2) = 0.1566, T = 296 K.

C24H16Br2FN3S, monoclinic, P21/n (no. 14), a = 14.9517(9) Å, b = 5.4857(3) Å, c = 27.9582(17) Å, β = 102.434(6)°, V = 2239.4(2) Å3, Z = 4, Rgt(F) = 0.0444, wRref(F2) = 0.1237, T = 296 K.