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

• ChemBase编号: 700586
• 分子式: C24H19FN2O5S2
• 平均质量: 498.5464632
• 单一同位素质量: 498.07194194
• SMILES: c1(S(=O)(=O)Nc2ccc(F)cc2)c(c2c(s1)CN(C(=O)C#Cc1ccccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccc(cc1)F)C(=O)C#Cc1ccccc1
• InChI: InChI=1S/C24H19FN2O5S2/c1-32-23(29)22-19-13-14-27(21(28)12-7-16-5-3-2-4-6-16)15-20(19)33-24(22)34(30,31)26-18-10-8-17(25)9-11-18/h2-6,8-11,26H,13-15H2,1H3
• InChIKey: JBWIXMSQUFAVAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.7233567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0947886
• LogD (pH = 7.4): 3.3912854
• Log P: 4.269696
• 摩尔折射率: 123.1098 cm^3
• 极化性: 48.103134 Å^3
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 6
• 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: -6.15
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5