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

• ChemBase编号: 475586
• 分子式: C13H20N2O4S2
• 平均质量: 332.4389
• 单一同位素质量: 332.08644913
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCCCC
• Canonical SMILES: CCCCCNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C13H20N2O4S2/c1-2-3-4-6-15-21(18,19)13-11(12(16)17)9-5-7-14-8-10(9)20-13/h14-15H,2-8H2,1H3,(H,16,17)
• InChIKey: NZBQGORROCMXFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.839508
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5648244
• LogD (pH = 7.4): -0.6652074
• Log P: -0.5655286
• 摩尔折射率: 81.4508 cm^3
• 极化性: 32.1933 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.49
• LOG S: -2.9
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 6