1-{thieno[3,2-b]pyridin-6-yl}ethan-1-one

• ChemBase ID: 277762
• Molecular Formular: C9H7NOS
• Molecular Mass: 177.22298
• Monoisotopic Mass: 177.02483485
• SMILES: c1(cc2c(nc1)ccs2)C(=O)C
• Canonical SMILES: CC(=O)c1cnc2c(c1)scc2
• InChI: InChI=1S/C9H7NOS/c1-6(11)7-4-9-8(10-5-7)2-3-12-9/h2-5H,1H3
• InChIKey: XDOMVPLWPJTUMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{thieno[3,2-b]pyridin-6-yl}ethan-1-one
• IUPAC Traditional name: 1-{thieno[3,2-b]pyridin-6-yl}ethanone
• Synonyms: 1-{thieno[3,2-b]pyridin-6-yl}ethan-1-one

Database IDs

• MDL Number: MFCD19982429
• PubChem SID: 164333672
• PubChem CID: 12885494

CALCULATED PROPERTIES

• Acid pKa: 15.516368
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5749133
• LogD (pH = 7.4): 1.5750937
• Log P: 1.575096
• Molar Refractivity: 47.272 cm^3
• Polarizability: 19.335957 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 1.857

Product Information

• Purity: 95%