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

• ChemBase编号: 26337
• 分子式: C15H16N2O3S
• 平均质量: 304.36414
• 单一同位素质量: 304.08816338
• SMILES: c1(c(sc(c1C)C(=O)Nc1ccccc1)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1C)C(=O)Nc1ccccc1
• InChI: InChI=1S/C15H16N2O3S/c1-3-20-15(19)11-9(2)12(21-13(11)16)14(18)17-10-7-5-4-6-8-10/h4-8H,3,16H2,1-2H3,(H,17,18)
• InChIKey: QQDPRGVPYOPPBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-amino-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
• IUPAC传统名: ethyl 2-amino-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
• 别名: 2-Amino-4-methyl-5-phenylcarbamoyl-thiophene-3-carboxylic acid ethyl ester; Ethyl 2-amino-5-(anilinocarbonyl)-4-methylthiophene-3-carboxylate

登记号

• MDL号: MFCD00410844
• PubChem SID: 160989644
• PubChem CID: 698230

理论计算性质

• Acid pKa: 11.715596
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.838788
• LogD (pH = 7.4): 3.8387685
• Log P: 3.8387883
• 摩尔折射率: 84.1568 cm^3
• 极化性: 30.815138 Å^3
• 极化表面积: 81.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.275

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%