methyl 2-{[(2-chlorophenyl)methyl]sulfamoyl}-6-[(2E)-2-methylbut-2-enoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 337157
• 分子式: C21H23ClN2O5S2
• 平均质量: 483.00072
• 单一同位素质量: 482.07369153
• SMILES: c1(c(c2c(s1)CN(C(=O)/C(=C/C)/C)CC2)C(=O)OC)S(=O)(=O)NCc1c(Cl)cccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1ccccc1Cl)C(=O)/C(=C/C)/C
• InChI: InChI=1S/C21H23ClN2O5S2/c1-4-13(2)19(25)24-10-9-15-17(12-24)30-21(18(15)20(26)29-3)31(27,28)23-11-14-7-5-6-8-16(14)22/h4-8,23H,9-12H2,1-3H3/b13-4+
• InChIKey: KQNFXVPVVHWFKW-YIXHJXPBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.652592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.957785
• LogD (pH = 7.4): 3.7944767
• Log P: 3.9604828
• 摩尔折射率: 121.4069 cm^3
• 极化性: 47.10928 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: 6
• 质子供体: 1
• Log P: 3.75
• LOG S: -5.91
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5