methyl 2-(diethylsulfamoyl)-6-{[4-(methylsulfanyl)phenyl]methyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 778943
• 分子式: C21H28N2O4S3
• 平均质量: 468.65302
• 单一同位素质量: 468.12112039
• SMILES: c1(S(=O)(=O)N(CC)CC)c(c2c(s1)CN(CC2)Cc1ccc(SC)cc1)C(=O)OC
• Canonical SMILES: CCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1ccc(cc1)SC)CC
• InChI: InChI=1S/C21H28N2O4S3/c1-5-23(6-2)30(25,26)21-19(20(24)27-3)17-11-12-22(14-18(17)29-21)13-15-7-9-16(28-4)10-8-15/h7-10H,5-6,11-14H2,1-4H3
• InChIKey: UTEAEJBLJPZAQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(diethylsulfamoyl)-6-{[4-(methylsulfanyl)phenyl]methyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(diethylsulfamoyl)-6-{[4-(methylsulfanyl)phenyl]methyl}-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(diethylamino)sulfonyl]-6-[4-(methylthio)benzyl]-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): 3.7601488
• LogD (pH = 7.4): 4.148493
• Log P: 4.1565742
• 摩尔折射率: 124.8054 cm^3
• 极化性: 48.671387 Å^3
• 极化表面积: 66.92 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: 4.16
• LOG S: -3.06
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4