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

• ChemBase编号: 347817
• 分子式: C20H20N2O6S2
• 平均质量: 448.5126
• 单一同位素质量: 448.07627837
• SMILES: c1(c(c2c(s1)CN(C(=O)c1oc3c(c1)cccc3)CC2)C(=O)OC)S(=O)(=O)NCC
• Canonical SMILES: CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C20H20N2O6S2/c1-3-21-30(25,26)20-17(19(24)27-2)13-8-9-22(11-16(13)29-20)18(23)15-10-12-6-4-5-7-14(12)28-15/h4-7,10,21H,3,8-9,11H2,1-2H3
• InChIKey: RMGRWDORBYUPED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6678934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3809893
• LogD (pH = 7.4): 2.22211
• Log P: 2.3835936
• 摩尔折射率: 111.4489 cm^3
• 极化性: 44.104416 Å^3
• 极化表面积: 105.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.93
• 极化表面积: 105.92 Å^2
• 可自由旋转的化学键: 3