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

• ChemBase编号: 699663
• 分子式: C18H20F2N2O4S2
• 平均质量: 430.4892064
• 单一同位素质量: 430.08325557
• SMILES: c1(c(c2c(s1)CN(Cc1c(c(F)ccc1)F)CC2)C(=O)OC)S(=O)(=O)NCC
• Canonical SMILES: CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1cccc(c1F)F
• InChI: InChI=1S/C18H20F2N2O4S2/c1-3-21-28(24,25)18-15(17(23)26-2)12-7-8-22(10-14(12)27-18)9-11-5-4-6-13(19)16(11)20/h4-6,21H,3,7-10H2,1-2H3
• InChIKey: ZRTAZHVVGMINKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7133536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1304379
• LogD (pH = 7.4): 3.0829854
• Log P: 3.233277
• 摩尔折射率: 102.834 cm^3
• 极化性: 39.62576 Å^3
• 极化表面积: 75.71 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: 3.43
• LOG S: -3.47
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4