ethyl 6-chloro-3,4-dimethylthieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 253072
• Molecular Formular: C12H12ClNO2S
• Molecular Mass: 269.74718
• Monoisotopic Mass: 269.02772731
• SMILES: c1(sc2c(c1C)c(cc(n2)Cl)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(C)cc(n2)Cl
• InChI: InChI=1S/C12H12ClNO2S/c1-4-16-12(15)10-7(3)9-6(2)5-8(13)14-11(9)17-10/h5H,4H2,1-3H3
• InChIKey: IGYCPQFKFIWYPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-chloro-3,4-dimethylthieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: ethyl 6-chloro-3,4-dimethylthieno[2,3-b]pyridine-2-carboxylate
• Synonyms: ethyl 6-chloro-3,4-dimethylthieno[2,3-b]pyridine-2-carboxylate

Database IDs

• MDL Number: MFCD08691337
• PubChem SID: 164308982
• PubChem CID: 16227602

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.342849
• LogD (pH = 7.4): 4.3428493
• Log P: 4.3428493
• Molar Refractivity: 69.7003 cm^3
• Polarizability: 26.715185 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 4.144

Product Information

• Purity: 95%