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

• ChemBase编号: 852961
• 分子式: C18H23N3O5S3
• 平均质量: 457.58732
• 单一同位素质量: 457.07998385
• SMILES: c1(S(=O)(=O)N(CC)CC)c(c2c(s1)CN(C(=O)c1nc(sc1)C)CC2)C(=O)OC
• Canonical SMILES: CCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)c1csc(n1)C)CC
• InChI: InChI=1S/C18H23N3O5S3/c1-5-21(6-2)29(24,25)18-15(17(23)26-4)12-7-8-20(9-14(12)28-18)16(22)13-10-27-11(3)19-13/h10H,5-9H2,1-4H3
• InChIKey: JZEQWYUIAGRYHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(diethylsulfamoyl)-6-(2-methyl-1,3-thiazole-4-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(diethylsulfamoyl)-6-(2-methyl-1,3-thiazole-4-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(diethylamino)sulfonyl]-6-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0526578
• LogD (pH = 7.4): 2.0526607
• Log P: 2.0526607
• 摩尔折射率: 111.6527 cm^3
• 极化性: 43.081184 Å^3
• 极化表面积: 96.88 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: 7
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.21
• 极化表面积: 96.88 Å^2
• 可自由旋转的化学键: 3