methyl 2-amino-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate

• ChemBase编号: 26327
• 分子式: C14H14N2O3S
• 平均质量: 290.33756
• 单一同位素质量: 290.07251332
• SMILES: c1(c(sc(c1C)C(=O)Nc1ccccc1)N)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)sc(c1C)C(=O)Nc1ccccc1
• InChI: InChI=1S/C14H14N2O3S/c1-8-10(14(18)19-2)12(15)20-11(8)13(17)16-9-6-4-3-5-7-9/h3-7H,15H2,1-2H3,(H,16,17)
• InChIKey: BWKPWQXMESIWDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-amino-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
• IUPAC传统名: methyl 2-amino-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
• 别名: Methyl 2-amino-5-(anilinocarbonyl)-4-methylthiophene-3-carboxylate

登记号

• MDL号: MFCD00159544
• PubChem SID: 160989634
• PubChem CID: 1518289

理论计算性质

• Acid pKa: 11.715727
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.48198
• LogD (pH = 7.4): 3.4819605
• Log P: 3.4819803
• 摩尔折射率: 79.4082 cm^3
• 极化性: 28.982687 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