methyl 2-{[2-(2-fluorophenyl)ethyl]sulfamoyl}-6-[3-(methylsulfanyl)propyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 842452
• 分子式: C21H27FN2O4S3
• 平均质量: 486.6434832
• 单一同位素质量: 486.11169857
• SMILES: c1(c(c2c(s1)CN(CC2)CCCSC)C(=O)OC)S(=O)(=O)NCCc1c(F)cccc1
• Canonical SMILES: CSCCCN1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)NCCc1ccccc1F
• InChI: InChI=1S/C21H27FN2O4S3/c1-28-20(25)19-16-9-12-24(11-5-13-29-2)14-18(16)30-21(19)31(26,27)23-10-8-15-6-3-4-7-17(15)22/h3-4,6-7,23H,5,8-14H2,1-2H3
• InChIKey: ZZGXYGACRAYPMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[2-(2-fluorophenyl)ethyl]sulfamoyl}-6-[3-(methylsulfanyl)propyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-{[2-(2-fluorophenyl)ethyl]sulfamoyl}-6-[3-(methylsulfanyl)propyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-({[2-(2-fluorophenyl)ethyl]amino}sulfonyl)-6-[3-(methylthio)propyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 摩尔折射率: 124.4613 cm^3
• 极化性: 48.40776 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 7.760577
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9325068
• LogD (pH = 7.4): 3.8119888
• Log P: 3.816981

Provided by Chembridge

• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 1
• Log P: 4.64
• LOG S: -5.17