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

• ChemBase编号: 314712
• 分子式: C19H19ClN2O5S2
• 平均质量: 454.94756
• 单一同位素质量: 454.0423914
• SMILES: c1(c(c2c(s1)CN(C(=O)c1ccc(cc1)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(cc1)Cl
• InChI: InChI=1S/C19H19ClN2O5S2/c1-3-9-21-29(25,26)19-16(18(24)27-2)14-8-10-22(11-15(14)28-19)17(23)12-4-6-13(20)7-5-12/h3-7,21H,1,8-11H2,2H3
• InChIKey: MJRDHENTTARRBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(4-chlorobenzoyl)-2-[(prop-2-en-1-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(4-chlorobenzoyl)-2-[(prop-2-en-1-yl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(allylamino)sulfonyl]-6-(4-chlorobenzoyl)-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): 3.280271
• LogD (pH = 7.4): 3.117568
• Log P: 3.2829554
• 摩尔折射率: 111.9492 cm^3
• 极化性: 43.252464 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: 3.69
• LOG S: -5.08
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5