methyl 2-(ethylsulfamoyl)-6-(3-phenylpropanoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 788094
• 分子式: C20H24N2O5S2
• 平均质量: 436.54496
• 单一同位素质量: 436.11266388
• SMILES: c1(c(c2c(s1)CN(C(=O)CCc1ccccc1)CC2)C(=O)OC)S(=O)(=O)NCC
• Canonical SMILES: CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)CCc1ccccc1
• InChI: InChI=1S/C20H24N2O5S2/c1-3-21-29(25,26)20-18(19(24)27-2)15-11-12-22(13-16(15)28-20)17(23)10-9-14-7-5-4-6-8-14/h4-8,21H,3,9-13H2,1-2H3
• InChIKey: PSFYFVDZQRGAQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(ethylsulfamoyl)-6-(3-phenylpropanoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(ethylsulfamoyl)-6-(3-phenylpropanoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(ethylamino)sulfonyl]-6-(3-phenylpropanoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.667906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.726599
• LogD (pH = 7.4): 2.5677233
• Log P: 2.729203
• 摩尔折射率: 111.3827 cm^3
• 极化性: 43.606014 Å^3
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.31
• LOG S: -4.44
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5