ethyl 3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 310728
• 分子式: C11H12N2O2S
• 平均质量: 236.29018
• 单一同位素质量: 236.06194863
• SMILES: c1(sc2c(c1N)ccc(n2)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc2c(c1N)ccc(n2)C
• InChI: InChI=1S/C11H12N2O2S/c1-3-15-11(14)9-8(12)7-5-4-6(2)13-10(7)16-9/h4-5H,3,12H2,1-2H3
• InChIKey: KRCQFLONSCMKHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: ethyl 3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylate
• 别名: ethyl 3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylate

登记号

• CAS号: 52505-51-8
• MDL号: MFCD00487046

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4441752
• LogD (pH = 7.4): 2.4442282
• Log P: 2.444229
• 摩尔折射率: 63.0437 cm^3
• 极化性: 24.125446 Å^3
• 极化表面积: 65.21 Å^2