2-{5-cyclopropyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}acetonitrile

• ChemBase ID: 255897
• Molecular Formular: C11H9N3OS
• Molecular Mass: 231.27366
• Monoisotopic Mass: 231.04663292
• SMILES: c12c(nc([nH]c1=O)CC#N)scc2C1CC1
• Canonical SMILES: N#CCc1nc2scc(c2c(=O)[nH]1)C1CC1
• InChI: InChI=1S/C11H9N3OS/c12-4-3-8-13-10(15)9-7(6-1-2-6)5-16-11(9)14-8/h5-6H,1-3H2,(H,13,14,15)
• InChIKey: DIKHBTPLVBHUIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-cyclopropyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}acetonitrile
• IUPAC Traditional name: 2-{5-cyclopropyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl}acetonitrile
• Synonyms: (5-cyclopropyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)acetonitrile

Database IDs

• MDL Number: MFCD09042124
• PubChem SID: 164311807
• PubChem CID: 16768482

CALCULATED PROPERTIES

• Acid pKa: 9.183098
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4512085
• LogD (pH = 7.4): 1.4449185
• Log P: 1.451339
• Molar Refractivity: 61.3676 cm^3
• Polarizability: 21.977074 Å^3
• Polar Surface Area: 65.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 284 - 286°C
• Hydrophobicity(logP): 0.436

Product Information

• Purity: 95%