2-benzamido-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid

• ChemBase编号: 311146
• 分子式: C15H13NO3S
• 平均质量: 287.33362
• 单一同位素质量: 287.06161428
• SMILES: c1(c(c2c(s1)CCC2)C(=O)O)NC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Nc1sc2c(c1C(=O)O)CCC2
• InChI: InChI=1S/C15H13NO3S/c17-13(9-5-2-1-3-6-9)16-14-12(15(18)19)10-7-4-8-11(10)20-14/h1-3,5-6H,4,7-8H2,(H,16,17)(H,18,19)
• InChIKey: JEEWRTJYBDZVBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzamido-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid
• IUPAC传统名: 2-benzamido-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid
• 别名: 2-(benzoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid

登记号

• CAS号: 307341-55-5
• MDL号: MFCD01121930

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.704057
• LogD (pH = 7.4): 1.1725438
• Log P: 4.459276
• 摩尔折射率: 77.9327 cm^3
• 极化性: 28.61382 Å^3
• 极化表面积: 66.4 Å^2