methyl 6-[2-(2-chloro-6-fluorophenyl)acetyl]-2-[(prop-2-en-1-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 443647
• 分子式: C20H20ClFN2O5S2
• 平均质量: 486.9646032
• 单一同位素质量: 486.04861965
• SMILES: c1(c(c2c(s1)CN(C(=O)Cc1c(F)cccc1Cl)CC2)C(=O)OC)S(=O)(=O)NCC=C
• Canonical SMILES: C=CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C20H20ClFN2O5S2/c1-3-8-23-31(27,28)20-18(19(26)29-2)12-7-9-24(11-16(12)30-20)17(25)10-13-14(21)5-4-6-15(13)22/h3-6,23H,1,7-11H2,2H3
• InChIKey: PFIKIZICHMSYEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[2-(2-chloro-6-fluorophenyl)acetyl]-2-[(prop-2-en-1-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[2-(2-chloro-6-fluorophenyl)acetyl]-2-[(prop-2-en-1-yl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(allylamino)sulfonyl]-6-[(2-chloro-6-fluorophenyl)acetyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.6546774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4031384
• LogD (pH = 7.4): 3.2404387
• Log P: 3.4058228
• 摩尔折射率: 116.217 cm^3
• 极化性: 45.05192 Å^3
• 极化表面积: 92.78 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: 1
• Log P: 3.08
• LOG S: -5.12
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 6