methyl 2-amino-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate

• ChemBase编号: 26328
• 分子式: C14H13ClN2O3S
• 平均质量: 324.78262
• 单一同位素质量: 324.03354097
• SMILES: c1(c(sc(c1C)C(=O)Nc1ccc(Cl)cc1)N)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)sc(c1C)C(=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C14H13ClN2O3S/c1-7-10(14(19)20-2)12(16)21-11(7)13(18)17-9-5-3-8(15)4-6-9/h3-6H,16H2,1-2H3,(H,17,18)
• InChIKey: PXSAQGWLDPSZTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-amino-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
• IUPAC传统名: methyl 2-amino-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
• 别名: Methyl 2-amino-5-{[(4-chlorophenyl)amino]-carbonyl}-4-methylthiophene-3-carboxylate

登记号

• MDL号: MFCD01921934
• PubChem SID: 160989635
• PubChem CID: 2756388

理论计算性质

• Acid pKa: 11.293007
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0860243
• LogD (pH = 7.4): 4.0859723
• Log P: 4.086025
• 摩尔折射率: 84.213 cm^3
• 极化性: 30.90389 Å^3
• 极化表面积: 81.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false