methyl 3-(2-chloroacetamido)-5-(4-chlorophenyl)thiophene-2-carboxylate

• ChemBase编号: 81599
• 分子式: C14H11Cl2NO3S
• 平均质量: 344.21304
• 单一同位素质量: 342.98366958
• SMILES: s1c(c(cc1c1ccc(cc1)Cl)NC(=O)CCl)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(cc1NC(=O)CCl)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H11Cl2NO3S/c1-20-14(19)13-10(17-12(18)7-15)6-11(21-13)8-2-4-9(16)5-3-8/h2-6H,7H2,1H3,(H,17,18)
• InChIKey: SINFFSYCTOOBOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-chloroacetamido)-5-(4-chlorophenyl)thiophene-2-carboxylate
• IUPAC传统名: methyl 3-(2-chloroacetamido)-5-(4-chlorophenyl)thiophene-2-carboxylate
• 别名: methyl 3-[(2-chloroacetyl)amino]-5-(4-chlorophenyl)thiophene-2-carboxylate

登记号

• MDL号: MFCD00179367
• PubChem SID: 162068718
• PubChem CID: 2777497

理论计算性质

• Acid pKa: 11.314895
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.562634
• LogD (pH = 7.4): 4.5625844
• Log P: 4.5626345
• 摩尔折射率: 84.3145 cm^3
• 极化性: 33.01463 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: true