methyl 2-[methyl(2-phenylethyl)sulfamoyl]-6-[(2E)-4-methylpent-2-enoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 332734
• 分子式: C24H30N2O5S2
• 平均质量: 490.6354
• 单一同位素质量: 490.15961407
• SMILES: c1(S(=O)(=O)N(CCc2ccccc2)C)c(c2c(s1)CN(C(=O)/C=C/C(C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N(CCc1ccccc1)C)C(=O)/C=C/C(C)C
• InChI: InChI=1S/C24H30N2O5S2/c1-17(2)10-11-21(27)26-15-13-19-20(16-26)32-24(22(19)23(28)31-4)33(29,30)25(3)14-12-18-8-6-5-7-9-18/h5-11,17H,12-16H2,1-4H3/b11-10+
• InChIKey: XRRDEVZTWQTCNE-ZHACJKMWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.204812
• LogD (pH = 7.4): 4.2048125
• Log P: 4.2048125
• 摩尔折射率: 131.0463 cm^3
• 极化性: 50.69096 Å^3
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.84
• LOG S: -5.62
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 6