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

• ChemBase编号: 862331
• 分子式: C21H26N2O5S3
• 平均质量: 482.63654
• 单一同位素质量: 482.10038494
• SMILES: c1(S(=O)(=O)N(CC)CC)c(c2c(s1)CN(C(=O)CSc1ccccc1)CC2)C(=O)OC
• Canonical SMILES: CCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)CSc1ccccc1)CC
• InChI: InChI=1S/C21H26N2O5S3/c1-4-23(5-2)31(26,27)21-19(20(25)28-3)16-11-12-22(13-17(16)30-21)18(24)14-29-15-9-7-6-8-10-15/h6-10H,4-5,11-14H2,1-3H3
• InChIKey: SNCXYJGUZZXGEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(diethylsulfamoyl)-6-[2-(phenylsulfanyl)acetyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(diethylsulfamoyl)-6-[2-(phenylsulfanyl)acetyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(diethylamino)sulfonyl]-6-[(phenylthio)acetyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 18.788607
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0222366
• LogD (pH = 7.4): 3.0222366
• Log P: 3.0222366
• 摩尔折射率: 124.1105 cm^3
• 极化性: 48.488617 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: 3.22
• LOG S: -3.61
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 5