3-oxo-3-{thieno[2,3-b]pyridin-2-yl}propanenitrile

• ChemBase ID: 45082
• Molecular Formular: C10H6N2OS
• Molecular Mass: 202.23244
• Monoisotopic Mass: 202.02008382
• SMILES: c1(sc2c(c1)cccn2)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)c1cc2c(s1)nccc2
• InChI: InChI=1S/C10H6N2OS/c11-4-3-8(13)9-6-7-2-1-5-12-10(7)14-9/h1-2,5-6H,3H2
• InChIKey: PLMMLXDBVSVQFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-3-{thieno[2,3-b]pyridin-2-yl}propanenitrile
• IUPAC Traditional name: 3-oxo-3-{thieno[2,3-b]pyridin-2-yl}propanenitrile
• Synonyms: 3-Oxo-3-thieno[2,3-b]pyridin-2-ylpropanenitrile

Database IDs

• MDL Number: MFCD12827817
• PubChem SID: 162049845
• PubChem CID: 45588340

CALCULATED PROPERTIES

• Acid pKa: 7.4830127
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6347637
• LogD (pH = 7.4): 1.3781582
• Log P: 1.6393245
• Molar Refractivity: 52.7041 cm^3
• Polarizability: 20.384142 Å^3
• Polar Surface Area: 53.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206 °C; 204-206°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%