4H,5H-thieno[3,2-c]pyridin-4-one

• ChemBase ID: 65869
• Molecular Formular: C7H5NOS
• Molecular Mass: 151.1857
• Monoisotopic Mass: 151.00918479
• SMILES: c12c(c(=O)[nH]cc1)ccs2
• Canonical SMILES: O=c1[nH]ccc2c1ccs2
• InChI: InChI=1S/C7H5NOS/c9-7-5-2-4-10-6(5)1-3-8-7/h1-4H,(H,8,9)
• InChIKey: DUPNPBCUJHMSFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H,5H-thieno[3,2-c]pyridin-4-one
• IUPAC Traditional name: 5H-thieno[3,2-c]pyridin-4-one
• Synonyms: Thieno[3,2-c]pyridin-4(5H)-one; 4H,5H-thieno[3,2-c]pyridin-4-one

Database IDs

• CAS Number: 27685-92-3
• MDL Number: MFCD00673989
• PubChem SID: 162031608
• PubChem CID: 288525

CALCULATED PROPERTIES

• Acid pKa: 12.441774
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2371111
• LogD (pH = 7.4): 1.2371076
• Log P: 1.2371111
• Molar Refractivity: 40.3257 cm^3
• Polarizability: 14.642278 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.829

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%