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

• ChemBase编号: 649137
• 分子式: C21H21ClN2O5S2
• 平均质量: 480.98484
• 单一同位素质量: 480.05804146
• SMILES: c1(c(c2c(s1)CN(C(=O)/C=C/c1cc(Cl)ccc1)CC2)C(=O)OC)S(=O)(=O)NCC=C
• Canonical SMILES: C=CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)/C=C/c1cccc(c1)Cl
• InChI: InChI=1S/C21H21ClN2O5S2/c1-3-10-23-31(27,28)21-19(20(26)29-2)16-9-11-24(13-17(16)30-21)18(25)8-7-14-5-4-6-15(22)12-14/h3-8,12,23H,1,9-11,13H2,2H3/b8-7+
• InChIKey: SRFTXKUXQJAZOG-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(2E)-3-(3-chlorophenyl)prop-2-enoyl]-2-[(prop-2-en-1-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(2E)-3-(3-chlorophenyl)prop-2-enoyl]-2-[(prop-2-en-1-yl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(allylamino)sulfonyl]-6-[(2E)-3-(3-chlorophenyl)-2-propenoyl]-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): 3.7855282
• LogD (pH = 7.4): 3.6228256
• Log P: 3.788213
• 摩尔折射率: 121.6949 cm^3
• 极化性: 46.928665 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: 4.28
• LOG S: -5.99
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 6