methyl 5-(thiophen-3-yl)-3-(trichloroprop-2-enamido)thiophene-2-carboxylate

• ChemBase编号: 81636
• 分子式: C13H8Cl3NO3S2
• 平均质量: 396.69652
• 单一同位素质量: 394.90111816
• SMILES: s1c(c(cc1c1cscc1)NC(=O)C(=C(Cl)Cl)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(cc1NC(=O)C(=C(Cl)Cl)Cl)c1ccsc1
• InChI: InChI=1S/C13H8Cl3NO3S2/c1-20-13(19)10-7(17-12(18)9(14)11(15)16)4-8(22-10)6-2-3-21-5-6/h2-5H,1H3,(H,17,18)
• InChIKey: QWRNDVRYWMYRRG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00112757
• PubChem SID: 162068755
• PubChem CID: 548166

理论计算性质

• Acid pKa: 10.911216
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.10126
• LogD (pH = 7.4): 5.1011343
• Log P: 5.1012616
• 摩尔折射率: 101.7009 cm^3
• 极化性: 35.273235 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false