methyl 2-(ethylsulfamoyl)-6-(1-phenylcyclopropanecarbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 605721
• 分子式: C21H24N2O5S2
• 平均质量: 448.55566
• 单一同位素质量: 448.11266388
• SMILES: c1(c(c2c(s1)CN(C(=O)C1(CC1)c1ccccc1)CC2)C(=O)OC)S(=O)(=O)NCC
• Canonical SMILES: CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C21H24N2O5S2/c1-3-22-30(26,27)19-17(18(24)28-2)15-9-12-23(13-16(15)29-19)20(25)21(10-11-21)14-7-5-4-6-8-14/h4-8,22H,3,9-13H2,1-2H3
• InChIKey: JRMVKACAWJUROP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(ethylsulfamoyl)-6-(1-phenylcyclopropanecarbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(ethylsulfamoyl)-6-(1-phenylcyclopropanecarbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(ethylamino)sulfonyl]-6-[(1-phenylcyclopropyl)carbonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.6679053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.917305
• LogD (pH = 7.4): 2.758429
• Log P: 2.919909
• 摩尔折射率: 114.055 cm^3
• 极化性: 44.720135 Å^3
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.33
• LOG S: -4.43
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4