ethyl 5-cyano-3-methylthieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 262311
• Molecular Formular: C12H10N2O2S
• Molecular Mass: 246.285
• Monoisotopic Mass: 246.04629857
• SMILES: c1(sc2c(c1C)cc(C#N)cn2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)cc(cn2)C#N
• InChI: InChI=1S/C12H10N2O2S/c1-3-16-12(15)10-7(2)9-4-8(5-13)6-14-11(9)17-10/h4,6H,3H2,1-2H3
• InChIKey: WAUIWMIMPBSLCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12913126
• PubChem SID: 164318221
• PubChem CID: 45792028

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8613021
• LogD (pH = 7.4): 2.8613021
• Log P: 2.8613021
• Molar Refractivity: 64.5146 cm^3
• Polarizability: 24.839432 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 2.458

Product Information

• Purity: 95%