《Synthesis, single crystal structure, DNA binding and antioxidant properties of 5-(4-(dimethylamino)phenyl)-3-(thiophen-2-yl)-pyrazoline-1-carbothioamide》 was written by Rana, Manish; Fatima, Aysha; Siddiqui, Nazia; Dar, Sajad Hussain; Javed, Saleem; Rahisuddin. Reference of 1-Thiophen-2-yl-ethanoneThis research focused onthiophenyl pyrazoline carbothioamide preparation crystal structure DNA binding antioxidant. The article conveys some information:
5-(4-(Dimethylamino)phenyl)-3-(thiophen-2-yl)-pyrazoline-1-carbothioamide I was synthesized. The compound shows strong antioxidant activity with IC50 value of 0.632 ± 0.002μg/mL. The compound crystallizes as a monoclinic system, P21/c centro-sym. space group, Z = 8 and size of the corresponding unit cell: a = 11.7134(10) Å , b = 17.3334(15) Å , c = 16.9831(14) Å , α = 90, β = 108.038(2), γ = 90. DNA binding measurements (UV-vis., fluorescence, cyclic voltammetry and competitive assay using ethidium bromide) of compounds showed intercalative mode of interaction. The binding constant (Kb), Gibbs free energy (ΔG) of compound I were found to be 1.3 x 105 M-1 and -67.17 KJmol-1, resp. The calculated Ksv values at two different temperatures (298 and 303 K) are 3.02 x 103 and 2.16 x 103 M-1 resp. To optimize mol. structure and compute wavenumbers of normal vibrational modes, B3LYP method and 6-311 ++ G (d, p) basis set were used. Hirshfeld surface anal. provides a thorough illustration of the intermol. interactions on crystal surface, and fingerprint plots were discovered. Exptl. bond lengths and bond angles corroborated well with the computational parameters. The GIAO approach was used to estimate 1H-NMR and 13C-NMR chem. shifts, and compared to exptl. spectra. Electronic properties such as UV-Vis (in gas phase, ethanol and DMSO) were analyzed using TD-DFT method and the PCM solvent model, and results were compared to exptl. UV-Vis spectra. In the part of experimental materials, we found many familiar compounds, such as 1-Thiophen-2-yl-ethanone(cas: 88-15-3Reference of 1-Thiophen-2-yl-ethanone)
1-Thiophen-2-yl-ethanone(cas: 88-15-3) belongs to thiophenes. Reflecting their high stabilities, thiophenes arise from many reactions involving sulfur sources and hydrocarbons, especially unsaturated ones. Thiophenes are classically prepared by the reaction of 1,4-diketones, diesters, or dicarboxylates with sulfidizing reagents such as P4S10 such as in the Paal-Knorr thiophene synthesis. Reference of 1-Thiophen-2-yl-ethanone
Referemce:
Benzothiophene – Wikipedia,
Benzothiophene | C8H6S – PubChem