methyl 2-(diethylsulfamoyl)-6-[4-(methoxycarbonyl)benzoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 592476
• 分子式: C22H26N2O7S2
• 平均质量: 494.58104
• 单一同位素质量: 494.11814318
• SMILES: c1(S(=O)(=O)N(CC)CC)c(c2c(s1)CN(C(=O)c1ccc(C(=O)OC)cc1)CC2)C(=O)OC
• Canonical SMILES: CCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)c1ccc(cc1)C(=O)OC)CC
• InChI: InChI=1S/C22H26N2O7S2/c1-5-24(6-2)33(28,29)22-18(21(27)31-4)16-11-12-23(13-17(16)32-22)19(25)14-7-9-15(10-8-14)20(26)30-3/h7-10H,5-6,11-13H2,1-4H3
• InChIKey: LYVTZYYITLWFQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(diethylsulfamoyl)-6-[4-(methoxycarbonyl)benzoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(diethylsulfamoyl)-6-[4-(methoxycarbonyl)benzoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(diethylamino)sulfonyl]-6-[4-(methoxycarbonyl)benzoyl]-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): 2.8884299
• LogD (pH = 7.4): 2.8884299
• Log P: 2.8884299
• 摩尔折射率: 124.4009 cm^3
• 极化性: 47.89058 Å^3
• 极化表面积: 110.29 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: 8
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.91
• 极化表面积: 110.29 Å^2
• 可自由旋转的化学键: 4