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

• ChemBase编号: 841381
• 分子式: C16H17FN2O4S2
• 平均质量: 384.4455832
• 单一同位素质量: 384.06137725
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCc1cc(c(cc1)F)C
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NCc1ccc(c(c1)C)F
• InChI: InChI=1S/C16H17FN2O4S2/c1-9-6-10(2-3-12(9)17)7-19-25(22,23)16-14(15(20)21)11-4-5-18-8-13(11)24-16/h2-3,6,18-19H,4-5,7-8H2,1H3,(H,20,21)
• InChIKey: PBGXUARFJHOZOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8394413
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.04730563
• LogD (pH = 7.4): -0.053629655
• Log P: 0.046607204
• 摩尔折射率: 92.8464 cm^3
• 极化性: 35.898 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: 1.65
• LOG S: -3.41
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4