5-(thiophen-3-yl)-3-(trichloroprop-2-enamido)thiophene-2-carboxamide

• ChemBase编号: 81637
• 分子式: C12H7Cl3N2O2S2
• 平均质量: 381.68518
• 单一同位素质量: 379.90145251
• SMILES: s1c(c(cc1c1cscc1)NC(=O)C(=C(Cl)Cl)Cl)C(=O)N
• Canonical SMILES: ClC(=C(Cl)Cl)C(=O)Nc1cc(sc1C(=O)N)c1ccsc1
• InChI: InChI=1S/C12H7Cl3N2O2S2/c13-8(10(14)15)12(19)17-6-3-7(5-1-2-20-4-5)21-9(6)11(16)18/h1-4H,(H2,16,18)(H,17,19)
• InChIKey: CIAQALCBNOZLCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(thiophen-3-yl)-3-(trichloroprop-2-enamido)thiophene-2-carboxamide
• IUPAC传统名: 5-(thiophen-3-yl)-3-(trichloroprop-2-enamido)thiophene-2-carboxamide
• 别名: 5-(3-thienyl)-3-[(2,3,3,-trichloroacryloyl)amino]thiophene-2-carboxamide

登记号

• MDL号: MFCD00097993
• PubChem SID: 162068756
• PubChem CID: 2777555

理论计算性质

• Acid pKa: 11.068321
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.9484239
• LogD (pH = 7.4): 3.9483368
• Log P: 3.948425
• 摩尔折射率: 98.754 cm^3
• 极化性: 33.68349 Å^3
• 极化表面积: 72.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true