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

• ChemBase编号: 590314
• 分子式: C16H19N3O4S2
• 平均质量: 381.46976
• 单一同位素质量: 381.0816981
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCNc1ccccc1
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NCCNc1ccccc1
• InChI: InChI=1S/C16H19N3O4S2/c20-15(21)14-12-6-7-17-10-13(12)24-16(14)25(22,23)19-9-8-18-11-4-2-1-3-5-11/h1-5,17-19H,6-10H2,(H,20,21)
• InChIKey: ACYDCORCPPTRAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8279011
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.0916913
• LogD (pH = 7.4): -1.1592278
• Log P: -1.071698
• 摩尔折射率: 97.259 cm^3
• 极化性: 37.377316 Å^3
• 极化表面积: 107.53 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: 4
• Log P: 0.74
• LOG S: -2.61
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 6