methyl 3-{[2-methoxy-4-(phenylamino)phenyl]sulfamoyl}thiophene-2-carboxylate

• ChemBase编号: 154344
• 分子式: C19H18N2O5S2
• 平均质量: 418.48662
• 单一同位素质量: 418.06571369
• SMILES: COc1cc(ccc1NS(=O)(=O)c1ccsc1C(=O)OC)Nc1ccccc1
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)Nc1ccc(cc1OC)Nc1ccccc1
• InChI: InChI=1S/C19H18N2O5S2/c1-25-16-12-14(20-13-6-4-3-5-7-13)8-9-15(16)21-28(23,24)17-10-11-27-18(17)19(22)26-2/h3-12,20-21H,1-2H3
• InChIKey: NDFKBGWLUHKMFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[2-methoxy-4-(phenylamino)phenyl]sulfamoyl}thiophene-2-carboxylate
• IUPAC传统名: methyl 3-{[2-methoxy-4-(phenylamino)phenyl]sulfamoyl}thiophene-2-carboxylate
• 别名: 3-(((2-Methoxy-4-(phenylamino)phenyl)amino]sulfonyl)-2-thiophenecarboxylic acid methyl ester; GSK0660

登记号

• CAS号: 1014691-61-2
• MDL号: MFCD12828770
• PubChem SID: 162248483
• PubChem CID: 46233311

理论计算性质

• Acid pKa: 6.270565
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5997849
• LogD (pH = 7.4): 2.9032
• Log P: 3.659524
• 摩尔折射率: 106.7548 cm^3
• 极化性: 41.62059 Å^3
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: >10 mg/mL
• 外观: tan solid

安全信息

• 德国WGK号: 2
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C19H18N2O5S2

详细说明

Sigma Aldrich - G5797

Biochem/physiol Actions
GSK0660 is a potent PPARβ/δ antagonist with a pIC50 of 6.8 (160 nM). GSK0660 is nearly inactive on PPARα and PPARγ with IC50s greater than 10 μM.