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

• ChemBase ID: 254329
• Molecular Formular: C13H15NO2S
• Molecular Mass: 249.3287
• Monoisotopic Mass: 249.08234973
• SMILES: c1(sc2c(c1C)c(cc(n2)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(C)cc(n2)C
• InChI: InChI=1S/C13H15NO2S/c1-5-16-13(15)11-9(4)10-7(2)6-8(3)14-12(10)17-11/h6H,5H2,1-4H3
• InChIKey: ARAZRZHOOOIJDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09863269
• PubChem SID: 164310239
• PubChem CID: 28818764

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6411939
• LogD (pH = 7.4): 3.6498854
• Log P: 3.6499975
• Molar Refractivity: 68.4257 cm^3
• Polarizability: 26.508837 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): 3.91

Product Information

• Purity: 95%