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

• ChemBase编号: 234117
• 分子式: C12H15NO3S
• 平均质量: 253.3174
• 单一同位素质量: 253.07726435
• SMILES: c1(c(c2c(s1)CCC2)C(=O)O)NC(=O)C(C)C
• Canonical SMILES: CC(C(=O)Nc1sc2c(c1C(=O)O)CCC2)C
• InChI: InChI=1S/C12H15NO3S/c1-6(2)10(14)13-11-9(12(15)16)7-4-3-5-8(7)17-11/h6H,3-5H2,1-2H3,(H,13,14)(H,15,16)
• InChIKey: IKUUVQWUDCWTPN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD05262618
• PubChem SID: 164290027
• PubChem CID: 3599414

理论计算性质

• Acid pKa: 3.7461405
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0943964
• LogD (pH = 7.4): 0.5622812
• Log P: 3.848624
• 摩尔折射率: 66.4636 cm^3
• 极化性: 24.611454 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: true

分子性质

理化性质

• 疏水性(logP): 3.474

产品相关信息

• 纯度: 95%