methyl 2,4-dimethylthieno[3,4-b]pyridine-7-carboxylate

• ChemBase ID: 289551
• Molecular Formular: C11H11NO2S
• Molecular Mass: 221.27554
• Monoisotopic Mass: 221.0510496
• SMILES: O=C(c1c2c(c(C)cc(C)n2)cs1)OC
• Canonical SMILES: COC(=O)c1scc2c1nc(C)cc2C
• InChI: InChI=1S/C11H11NO2S/c1-6-4-7(2)12-9-8(6)5-15-10(9)11(13)14-3/h4-5H,1-3H3
• InChIKey: MJJKLJMKZKYIMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,4-dimethylthieno[3,4-b]pyridine-7-carboxylate
• IUPAC Traditional name: methyl 2,4-dimethylthieno[3,4-b]pyridine-7-carboxylate
• Synonyms: Methyl 2,4-dimethythieno[3,4-b]pyridine-7-carboxylate

Database IDs

• CAS Number: 74695-25-3
• PubChem SID: 180675082
• PubChem CID: 12583414

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.690602
• LogD (pH = 7.4): 2.692032
• Log P: 2.6920505
• Molar Refractivity: 58.5272 cm^3
• Polarizability: 23.570133 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%