methyl 6-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-2-[methyl(2-methylpropyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 528700
• 分子式: C24H32N2O5S2
• 平均质量: 492.65128
• 单一同位素质量: 492.17526413
• SMILES: c1(S(=O)(=O)N(CC(C)C)C)c(c2c(s1)CN(CC2)C/C=C/c1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N(CC(C)C)C)C/C=C/c1ccc(cc1)OC
• InChI: InChI=1S/C24H32N2O5S2/c1-17(2)15-25(3)33(28,29)24-22(23(27)31-5)20-12-14-26(16-21(20)32-24)13-6-7-18-8-10-19(30-4)11-9-18/h6-11,17H,12-16H2,1-5H3/b7-6+
• InChIKey: LSIMFFSFNMMIEX-VOTSOKGWSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-2-[methyl(2-methylpropyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-2-[methyl(2-methylpropyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[isobutyl(methyl)amino]sulfonyl}-6-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0392933
• LogD (pH = 7.4): 4.500671
• Log P: 4.511289
• 摩尔折射率: 133.0753 cm^3
• 极化性: 51.660183 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.91
• LOG S: -3.69
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6