4-oxo-4H,5H-thieno[3,2-c]pyridine-7-carbonitrile

• ChemBase ID: 65871
• Molecular Formular: C8H4N2OS
• Molecular Mass: 176.19516
• Monoisotopic Mass: 176.00443376
• SMILES: c12c(c(=O)[nH]cc1C#N)ccs2
• Canonical SMILES: N#Cc1c[nH]c(=O)c2c1scc2
• InChI: InChI=1S/C8H4N2OS/c9-3-5-4-10-8(11)6-1-2-12-7(5)6/h1-2,4H,(H,10,11)
• InChIKey: ZZPNWIRCTPUMKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4H,5H-thieno[3,2-c]pyridine-7-carbonitrile
• IUPAC Traditional name: 4-oxo-5H-thieno[3,2-c]pyridine-7-carbonitrile
• Synonyms: 4-Oxo-4,5-dihydrothieno[3,2-c]pyridine-7-carbonitrile

Database IDs

• CAS Number: 55040-34-1
• MDL Number: MFCD19690500
• PubChem SID: 162031610
• PubChem CID: 18446578

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.9527497
• Log P: 0.95281386
• Molar Refractivity: 45.3042 cm^3
• Polarizability: 16.361849 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 11.178382
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.952813

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%