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

• ChemBase编号: 782813
• 分子式: C21H22N2O7S2
• 平均质量: 478.53858
• 单一同位素质量: 478.08684305
• SMILES: c1(c(c2c(s1)CN(C(=O)c1c(C(=O)OC)cccc1)CC2)C(=O)OC)S(=O)(=O)NCC=C
• Canonical SMILES: C=CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)c1ccccc1C(=O)OC
• InChI: InChI=1S/C21H22N2O7S2/c1-4-10-22-32(27,28)21-17(20(26)30-3)15-9-11-23(12-16(15)31-21)18(24)13-7-5-6-8-14(13)19(25)29-2/h4-8,22H,1,9-12H2,2-3H3
• InChIKey: GACGVVKUWYJVNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[2-(methoxycarbonyl)benzoyl]-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-(methoxycarbonyl)benzoyl]-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-(methoxycarbonyl)benzoyl]-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6797035
• LogD (pH = 7.4): 2.5170004
• Log P: 2.6823878
• 摩尔折射率: 119.1697 cm^3
• 极化性: 45.817543 Å^3
• 极化表面积: 119.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.89
• 极化表面积: 119.08 Å^2
• 可自由旋转的化学键: 6