2-[5-(2-methylpropyl)-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl]acetonitrile

• ChemBase ID: 255900
• Molecular Formular: C12H13N3OS
• Molecular Mass: 247.31612
• Monoisotopic Mass: 247.07793305
• SMILES: c12c(c(=O)[nH]c(n1)CC#N)c(cs2)CC(C)C
• Canonical SMILES: N#CCc1nc2scc(c2c(=O)[nH]1)CC(C)C
• InChI: InChI=1S/C12H13N3OS/c1-7(2)5-8-6-17-12-10(8)11(16)14-9(15-12)3-4-13/h6-7H,3,5H2,1-2H3,(H,14,15,16)
• InChIKey: JWRGGLYECYGFOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09041076
• PubChem SID: 164311810
• PubChem CID: 16767711

CALCULATED PROPERTIES

• Acid pKa: 9.187555
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.359509
• LogD (pH = 7.4): 2.3532739
• Log P: 2.3596334
• Molar Refractivity: 67.7708 cm^3
• Polarizability: 24.516079 Å^3
• Polar Surface Area: 65.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 1.861

Product Information

• Purity: 95%