methyl thieno[2,3-c]pyridine-2-carboxylate

• ChemBase ID: 291238
• Molecular Formular: C9H7NO2S
• Molecular Mass: 193.22238
• Monoisotopic Mass: 193.01974947
• SMILES: O=C(c1sc2c(c1)ccnc2)OC
• Canonical SMILES: COC(=O)c1cc2c(s1)cncc2
• InChI: InChI=1S/C9H7NO2S/c1-12-9(11)7-4-6-2-3-10-5-8(6)13-7/h2-5H,1H3
• InChIKey: MVOGDZBDGGEEDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl thieno[2,3-c]pyridine-2-carboxylate
• IUPAC Traditional name: methyl thieno[2,3-c]pyridine-2-carboxylate
• Synonyms: Methyl thieno[2,3-c]pyridine-2-carboxylate

Database IDs

• CAS Number: 870243-58-6
• MDL Number: MFCD20528178
• PubChem SID: 180676769
• PubChem CID: 20594257

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7620783
• LogD (pH = 7.4): 1.7674456
• Log P: 1.7675146
• Molar Refractivity: 49.0506 cm^3
• Polarizability: 20.045284 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%