2-{6-ethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}acetonitrile

• ChemBase ID: 255898
• Molecular Formular: C10H9N3OS
• Molecular Mass: 219.26296
• Monoisotopic Mass: 219.04663292
• SMILES: c12c(c(=O)[nH]c(n1)CC#N)cc(s2)CC
• Canonical SMILES: N#CCc1nc2sc(cc2c(=O)[nH]1)CC
• InChI: InChI=1S/C10H9N3OS/c1-2-6-5-7-9(14)12-8(3-4-11)13-10(7)15-6/h5H,2-3H2,1H3,(H,12,13,14)
• InChIKey: DGZQJHUHPOYKQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6-ethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}acetonitrile
• IUPAC Traditional name: 2-{6-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl}acetonitrile
• Synonyms: (6-ethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)acetonitrile

Database IDs

• MDL Number: MFCD09042128
• PubChem SID: 164311808
• PubChem CID: 16768486

CALCULATED PROPERTIES

• Acid pKa: 9.223569
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7603312
• LogD (pH = 7.4): 1.7546288
• Log P: 1.7604852
• Molar Refractivity: 58.5593 cm^3
• Polarizability: 20.86505 Å^3
• Polar Surface Area: 65.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 0.933

Product Information

• Purity: 95%