ethyl 6-acetyl-3-aminothieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 101992
• Molecular Formular: C12H12N2O3S
• Molecular Mass: 264.30028
• Monoisotopic Mass: 264.05686325
• SMILES: c1(sc2c(c1N)ccc(n2)C(=O)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc2c(c1N)ccc(n2)C(=O)C
• InChI: InChI=1S/C12H12N2O3S/c1-3-17-12(16)10-9(13)7-4-5-8(6(2)15)14-11(7)18-10/h4-5H,3,13H2,1-2H3
• InChIKey: YUSVJLGKJRYGMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-acetyl-3-aminothieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: ethyl 6-acetyl-3-aminothieno[2,3-b]pyridine-2-carboxylate
• Synonyms: ethyl 6-acetyl-3-aminothieno[2,3-b]pyridine-2-carboxylate

Database IDs

• CAS Number: 499771-18-5
• MDL Number: MFCD00833319
• PubChem SID: 162089068
• PubChem CID: 2747019

CALCULATED PROPERTIES

• Acid pKa: 14.791487
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2563565
• LogD (pH = 7.4): 2.2563565
• Log P: 2.2563565
• Molar Refractivity: 68.483 cm^3
• Polarizability: 26.136158 Å^3
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%