2-{[3-(propan-2-yl)phenyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 537706
• 分子式: C17H20N2O4S2
• 平均质量: 380.4817
• 单一同位素质量: 380.08644913
• SMILES: c1(S(=O)(=O)Nc2cc(C(C)C)ccc2)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)Nc1cccc(c1)C(C)C
• InChI: InChI=1S/C17H20N2O4S2/c1-10(2)11-4-3-5-12(8-11)19-25(22,23)17-15(16(20)21)13-6-7-18-9-14(13)24-17/h3-5,8,10,18-19H,6-7,9H2,1-2H3,(H,20,21)
• InChIKey: RZVKEMWFRCONOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(propan-2-yl)phenyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[(3-isopropylphenyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-{[(3-isopropylphenyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8376467
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.49846262
• LogD (pH = 7.4): -0.29252282
• Log P: 0.56765676
• 摩尔折射率: 96.9446 cm^3
• 极化性: 37.96428 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.31
• LOG S: -3.95
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4