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

• ChemBase编号: 621607
• 分子式: C19H18ClFN2O5S2
• 平均质量: 472.9380232
• 单一同位素质量: 472.03296959
• SMILES: c1(c(c2c(s1)CN(C(=O)c1cc(c(cc1)F)Cl)CC2)C(=O)OC)S(=O)(=O)NCC=C
• Canonical SMILES: C=CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C19H18ClFN2O5S2/c1-3-7-22-30(26,27)19-16(18(25)28-2)12-6-8-23(10-15(12)29-19)17(24)11-4-5-14(21)13(20)9-11/h3-5,9,22H,1,6-8,10H2,2H3
• InChIKey: XJYVTHOLMITQAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.654667
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.422973
• LogD (pH = 7.4): 3.2602699
• Log P: 3.4256575
• 摩尔折射率: 112.1656 cm^3
• 极化性: 43.052784 Å^3
• 极化表面积: 92.78 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: 3.85
• LOG S: -5.37
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5