2-(2-chlorobenzamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid

• ChemBase编号: 235751
• 分子式: C15H12ClNO3S
• 平均质量: 321.77868
• 单一同位素质量: 321.02264193
• SMILES: c1(c(c2c(s1)CCC2)C(=O)O)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccccc1Cl)Nc1sc2c(c1C(=O)O)CCC2
• InChI: InChI=1S/C15H12ClNO3S/c16-10-6-2-1-4-8(10)13(18)17-14-12(15(19)20)9-5-3-7-11(9)21-14/h1-2,4,6H,3,5,7H2,(H,17,18)(H,19,20)
• InChIKey: MHALOUDQCZKXIR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01238951
• PubChem SID: 164291661
• PubChem CID: 724880

理论计算性质

• Acid pKa: 3.7450674
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.308074
• LogD (pH = 7.4): 1.7759055
• Log P: 5.063321
• 摩尔折射率: 82.7375 cm^3
• 极化性: 30.555649 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 4.037

产品相关信息

• 纯度: 95%