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

• ChemBase编号: 236023
• 分子式: C13H17NO3S
• 平均质量: 267.34398
• 单一同位素质量: 267.09291441
• SMILES: c1(c(c2c(s1)CCC2)C(=O)O)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1sc2c(c1C(=O)O)CCC2)C
• InChI: InChI=1S/C13H17NO3S/c1-7(2)6-10(15)14-12-11(13(16)17)8-4-3-5-9(8)18-12/h7H,3-6H2,1-2H3,(H,14,15)(H,16,17)
• InChIKey: BEGPYKGGTXNTLY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06342761
• PubChem SID: 164291933
• PubChem CID: 3603774

理论计算性质

• Acid pKa: 3.746203
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2830584
• LogD (pH = 7.4): 0.7509166
• Log P: 4.0372257
• 摩尔折射率: 71.0387 cm^3
• 极化性: 26.438135 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.093

产品相关信息

• 纯度: 95%