methyl 2-(diethylsulfamoyl)-6-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 540107
• 分子式: C23H28N2O6S2
• 平均质量: 492.60822
• 单一同位素质量: 492.13887863
• SMILES: c1(S(=O)(=O)N(CC)CC)c(c2c(s1)CN(C(=O)/C=C/c1ccc(cc1)OC)CC2)C(=O)OC
• Canonical SMILES: CCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)/C=C/c1ccc(cc1)OC)CC
• InChI: InChI=1S/C23H28N2O6S2/c1-5-25(6-2)33(28,29)23-21(22(27)31-4)18-13-14-24(15-19(18)32-23)20(26)12-9-16-7-10-17(30-3)11-8-16/h7-12H,5-6,13-15H2,1-4H3/b12-9+
• InChIKey: QHVOAZSBRBENSI-FMIVXFBMSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(diethylsulfamoyl)-6-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(diethylsulfamoyl)-6-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(diethylamino)sulfonyl]-6-[(2E)-3-(4-methoxyphenyl)-2-propenoyl]-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): 3.232539
• LogD (pH = 7.4): 3.2325392
• Log P: 3.2325392
• 摩尔折射率: 128.5845 cm^3
• 极化性: 49.634056 Å^3
• 极化表面积: 93.22 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: 7
• 质子供体: 0
• Log P: 3.64
• LOG S: -4.2
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 4