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

• ChemBase ID: 251406
• Molecular Formular: C14H9N3OS
• Molecular Mass: 267.30576
• Monoisotopic Mass: 267.04663292
• SMILES: c12c(nc([nH]c1=O)CC#N)scc2c1ccccc1
• Canonical SMILES: N#CCc1nc2scc(c2c(=O)[nH]1)c1ccccc1
• InChI: InChI=1S/C14H9N3OS/c15-7-6-11-16-13(18)12-10(8-19-14(12)17-11)9-4-2-1-3-5-9/h1-5,8H,6H2,(H,16,17,18)
• InChIKey: LDFFAIAPGIFPJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09041963
• PubChem SID: 164307316
• PubChem CID: 16768360

CALCULATED PROPERTIES

• Acid pKa: 9.128748
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.317175
• LogD (pH = 7.4): 2.3100154
• Log P: 2.317281
• Molar Refractivity: 74.1152 cm^3
• Polarizability: 28.129442 Å^3
• Polar Surface Area: 65.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): 1.434

Product Information

• Purity: 95%