methyl 3-(2,2-dichloroacetamido)-5-(thiophen-3-yl)thiophene-2-carboxylate

• ChemBase编号: 81635
• 分子式: C12H9Cl2NO3S2
• 平均质量: 350.24076
• 单一同位素质量: 348.94009051
• SMILES: s1c(c(cc1c1cscc1)NC(=O)C(Cl)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(cc1NC(=O)C(Cl)Cl)c1cscc1
• InChI: InChI=1S/C12H9Cl2NO3S2/c1-18-12(17)9-7(15-11(16)10(13)14)4-8(20-9)6-2-3-19-5-6/h2-5,10H,1H3,(H,15,16)
• InChIKey: NRDOWIDNYFAZNB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00112756
• PubChem SID: 162068754
• PubChem CID: 616526

理论计算性质

• Acid pKa: 10.8700075
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4832144
• LogD (pH = 7.4): 4.4830766
• Log P: 4.4832163
• 摩尔折射率: 81.8381 cm^3
• 极化性: 31.74602 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