ethyl 4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxylate

• ChemBase ID: 67041
• Molecular Formular: C10H13NO2S
• Molecular Mass: 211.28072
• Monoisotopic Mass: 211.06669966
• SMILES: C1c2c(CCN1)sc(c2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c(s1)CCNC2
• InChI: InChI=1S/C10H13NO2S/c1-2-13-10(12)9-5-7-6-11-4-3-8(7)14-9/h5,11H,2-4,6H2,1H3
• InChIKey: HLYOOHYZCZJODO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxylate
• IUPAC Traditional name: ethyl 4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxylate
• Synonyms: Ethyl 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxylate; Ethyl 4,5,6,7-tetrahydrothieno-[3,2-c]pyridine-2-carboxylate

Database IDs

• CAS Number: 1080026-94-3
• MDL Number: MFCD10566074
• PubChem SID: 162032777
• PubChem CID: 45480492

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.817737
• LogD (pH = 7.4): 0.8598753
• Log P: 1.9770888
• Molar Refractivity: 56.1739 cm^3
• Polarizability: 21.527617 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%