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

• ChemBase编号: 783229
• 分子式: C22H28N2O5S2
• 平均质量: 464.59812
• 单一同位素质量: 464.14396401
• SMILES: c1(S(=O)(=O)N(CC)CC)c(c2c(s1)CN(C(=O)Cc1cc(ccc1)C)CC2)C(=O)OC
• Canonical SMILES: CCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)Cc1cccc(c1)C)CC
• InChI: InChI=1S/C22H28N2O5S2/c1-5-24(6-2)31(27,28)22-20(21(26)29-4)17-10-11-23(14-18(17)30-22)19(25)13-16-9-7-8-15(3)12-16/h7-9,12H,5-6,10-11,13-14H2,1-4H3
• InChIKey: KFGQRIXLBABLPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(diethylsulfamoyl)-6-[2-(3-methylphenyl)acetyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(diethylsulfamoyl)-6-[2-(3-methylphenyl)acetyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(diethylamino)sulfonyl]-6-[(3-methylphenyl)acetyl]-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): 3.3785398
• LogD (pH = 7.4): 3.3785398
• Log P: 3.3785398
• 摩尔折射率: 121.4682 cm^3
• 极化性: 47.19391 Å^3
• 极化表面积: 83.99 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: 0
• Log P: 2.87
• LOG S: -4.1
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 4