methyl 5-formyl-3-methylthieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 264501
• Molecular Formular: C11H9NO3S
• Molecular Mass: 235.25906
• Monoisotopic Mass: 235.03031415
• SMILES: c1(sc2c(c1C)cc(cn2)C=O)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1C)cc(cn2)C=O
• InChI: InChI=1S/C11H9NO3S/c1-6-8-3-7(5-13)4-12-10(8)16-9(6)11(14)15-2/h3-5H,1-2H3
• InChIKey: STGGBWBCBIHFBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-formyl-3-methylthieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-formyl-3-methylthieno[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-formyl-3-methylthieno[2,3-b]pyridine-2-carboxylate

Database IDs

• MDL Number: MFCD13368234
• PubChem SID: 164320411
• PubChem CID: 47002218

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.360886
• LogD (pH = 7.4): 2.3609002
• Log P: 2.3609004
• Molar Refractivity: 60.6284 cm^3
• Polarizability: 23.083519 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 2.257

Product Information

• Purity: 95%