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

• ChemBase编号: 430571
• 分子式: C15H15FN2O4S2
• 平均质量: 370.4190032
• 单一同位素质量: 370.04572719
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C15H15FN2O4S2/c16-10-3-1-2-9(6-10)7-18-24(21,22)15-13(14(19)20)11-4-5-17-8-12(11)23-15/h1-3,6,17-18H,4-5,7-8H2,(H,19,20)
• InChIKey: JTCOVMSERQHYEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 2.8394413
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.46611577
• LogD (pH = 7.4): -0.56705123
• Log P: -0.4668142
• 摩尔折射率: 87.8052 cm^3
• 极化性: 34.148018 Å^3
• 极化表面积: 95.5 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 3
• Log P: 1.19
• LOG S: -2.92
• 极化表面积: 95.5 Å^2