methyl 6-(2-fluorobenzoyl)-2-[(3-fluorophenyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 667050
• 分子式: C22H18F2N2O5S2
• 平均质量: 492.5155264
• 单一同位素质量: 492.06252013
• SMILES: c1(S(=O)(=O)Nc2cc(F)ccc2)c(c2c(s1)CN(C(=O)c1c(F)cccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1cccc(c1)F)C(=O)c1ccccc1F
• InChI: InChI=1S/C22H18F2N2O5S2/c1-31-21(28)19-16-9-10-26(20(27)15-7-2-3-8-17(15)24)12-18(16)32-22(19)33(29,30)25-14-6-4-5-13(23)11-14/h2-8,11,25H,9-10,12H2,1H3
• InChIKey: OJVLAIRWVXMCSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.6175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.681014
• LogD (pH = 7.4): 2.9996598
• Log P: 3.8910234
• 摩尔折射率: 118.1921 cm^3
• 极化性: 45.10601 Å^3
• 极化表面积: 92.78 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: 1
• Log P: 4.16
• LOG S: -5.46
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4