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

• ChemBase编号: 631401
• 分子式: C23H21FN2O5S2
• 平均质量: 488.5516432
• 单一同位素质量: 488.087592
• SMILES: c1(S(=O)(=O)Nc2ccc(F)cc2)c(c2c(s1)CN(C(=O)c1cc(ccc1)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccc(cc1)F)C(=O)c1cccc(c1)C
• InChI: InChI=1S/C23H21FN2O5S2/c1-14-4-3-5-15(12-14)21(27)26-11-10-18-19(13-26)32-23(20(18)22(28)31-2)33(29,30)25-17-8-6-16(24)7-9-17/h3-9,12,25H,10-11,13H2,1-2H3
• InChIKey: LSSBOQHOZLRAIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.72336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.086836
• LogD (pH = 7.4): 3.3833323
• Log P: 4.2617426
• 摩尔折射率: 123.0169 cm^3
• 极化性: 47.08625 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: 4.44
• LOG S: -5.65
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4