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

• ChemBase编号: 393625
• 分子式: C16H17ClN2O4S2
• 平均质量: 400.90018
• 单一同位素质量: 400.03182671
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CCNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C16H17ClN2O4S2/c17-11-3-1-10(2-4-11)5-8-19-25(22,23)16-14(15(20)21)12-6-7-18-9-13(12)24-16/h1-4,18-19H,5-9H2,(H,20,21)
• InChIKey: DVGZMVRLDYVVJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8395054
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.28388697
• LogD (pH = 7.4): 0.1834662
• Log P: 0.28318322
• 摩尔折射率: 97.1486 cm^3
• 极化性: 38.14063 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.15
• LOG S: -3.96
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5