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

• ChemBase编号: 853819
• 分子式: C22H24N2O5S2
• 平均质量: 460.56636
• 单一同位素质量: 460.11266388
• SMILES: c1(c(c2c(s1)CN(C(=O)C1(CC1)c1ccccc1)CC2)C(=O)OC)S(=O)(=O)NCC=C
• Canonical SMILES: C=CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C22H24N2O5S2/c1-3-12-23-31(27,28)20-18(19(25)29-2)16-9-13-24(14-17(16)30-20)21(26)22(10-11-22)15-7-5-4-6-8-15/h3-8,23H,1,9-14H2,2H3
• InChIKey: BZJWZLLRBYKFPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(1-phenylcyclopropanecarbonyl)-2-[(prop-2-en-1-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(1-phenylcyclopropanecarbonyl)-2-[(prop-2-en-1-yl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(allylamino)sulfonyl]-6-[(1-phenylcyclopropyl)carbonyl]-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): 3.2916665
• LogD (pH = 7.4): 3.1289666
• Log P: 3.2943509
• 摩尔折射率: 118.4691 cm^3
• 极化性: 46.30406 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: 2.57
• LOG S: -4.66
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 6