2-benzamido-5-ethylthiophene-3-carboxylic acid

• ChemBase编号: 311136
• 分子式: C14H13NO3S
• 平均质量: 275.32292
• 单一同位素质量: 275.06161428
• SMILES: c1(c(cc(s1)CC)C(=O)O)NC(=O)c1ccccc1
• Canonical SMILES: CCc1cc(c(s1)NC(=O)c1ccccc1)C(=O)O
• InChI: InChI=1S/C14H13NO3S/c1-2-10-8-11(14(17)18)13(19-10)15-12(16)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,15,16)(H,17,18)
• InChIKey: YQSMKWKWMFBYGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzamido-5-ethylthiophene-3-carboxylic acid
• IUPAC传统名: 2-benzamido-5-ethylthiophene-3-carboxylic acid
• 别名: 2-(benzoylamino)-5-ethylthiophene-3-carboxylic acid

登记号

• CAS号: 73696-46-5
• MDL号: MFCD01121931

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6730998
• LogD (pH = 7.4): 1.131257
• Log P: 4.4095807
• 摩尔折射率: 74.6937 cm^3
• 极化性: 27.579062 Å^3
• 极化表面积: 66.4 Å^2