ethyl 3,4-dimethyl-6-oxo-6H,7H-thieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 254330
• Molecular Formular: C12H13NO3S
• Molecular Mass: 251.30152
• Monoisotopic Mass: 251.06161428
• SMILES: c12c(c(c(s1)C(=O)OCC)C)c(cc(=O)[nH]2)C
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(C)cc(=O)[nH]2
• InChI: InChI=1S/C12H13NO3S/c1-4-16-12(15)10-7(3)9-6(2)5-8(14)13-11(9)17-10/h5H,4H2,1-3H3,(H,13,14)
• InChIKey: YVAOXNGDKKUVLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,4-dimethyl-6-oxo-6H,7H-thieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: ethyl 3,4-dimethyl-6-oxo-7H-thieno[2,3-b]pyridine-2-carboxylate
• Synonyms: ethyl 3,4-dimethyl-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-2-carboxylate

Database IDs

• MDL Number: MFCD09863270
• PubChem SID: 164310240
• PubChem CID: 24250752

CALCULATED PROPERTIES

• Acid pKa: 10.727967
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8491182
• LogD (pH = 7.4): 2.8489268
• Log P: 2.8491206
• Molar Refractivity: 67.4261 cm^3
• Polarizability: 24.7507 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.301

Product Information

• Purity: 95%