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

• ChemBase编号: 691894
• 分子式: C23H21FN2O5S2
• 平均质量: 488.5516432
• 单一同位素质量: 488.087592
• SMILES: c1(c(c2c(s1)CN(C(=O)c1cc(c3c(F)cccc3)ccc1)CC2)C(=O)OC)S(=O)(=O)NC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC)C(=O)c1cccc(c1)c1ccccc1F
• InChI: InChI=1S/C23H21FN2O5S2/c1-25-33(29,30)23-20(22(28)31-2)17-10-11-26(13-19(17)32-23)21(27)15-7-5-6-14(12-15)16-8-3-4-9-18(16)24/h3-9,12,25H,10-11,13H2,1-2H3
• InChIKey: JFXLRWFVIZNLMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[3-(2-fluorophenyl)benzoyl]-2-(methylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[3-(2-fluorophenyl)benzoyl]-2-(methylsulfamoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-[(2'-fluoro-3-biphenylyl)carbonyl]-2-[(methylamino)sulfonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.677151
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7350388
• LogD (pH = 7.4): 3.578796
• Log P: 3.7375884
• 摩尔折射率: 123.3343 cm^3
• 极化性: 48.456596 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: 6
• 质子供体: 1
• Log P: 4.17
• LOG S: -5.9
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4