2-(cyclopropylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 523913
• 分子式: C11H14N2O4S2
• 平均质量: 302.36986
• 单一同位素质量: 302.03949894
• SMILES: c1(S(=O)(=O)NC2CC2)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NC1CC1
• InChI: InChI=1S/C11H14N2O4S2/c14-10(15)9-7-3-4-12-5-8(7)18-11(9)19(16,17)13-6-1-2-6/h6,12-13H,1-5H2,(H,14,15)
• InChIKey: BKWZBEFNXIPJJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-(cyclopropylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-[(cyclopropylamino)sulfonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8394542
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8677266
• LogD (pH = 7.4): -1.9685043
• Log P: -1.8684267
• 摩尔折射率: 70.1874 cm^3
• 极化性: 27.84514 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.27
• LOG S: -1.18
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 3