2-methyl-5-(thiophen-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 250999
• Molecular Formular: C11H8N2OS2
• Molecular Mass: 248.32402
• Monoisotopic Mass: 248.00780489
• SMILES: c12c(nc([nH]c1=O)C)scc2c1sccc1
• Canonical SMILES: Cc1nc2scc(c2c(=O)[nH]1)c1cccs1
• InChI: InChI=1S/C11H8N2OS2/c1-6-12-10(14)9-7(5-16-11(9)13-6)8-3-2-4-15-8/h2-5H,1H3,(H,12,13,14)
• InChIKey: SVVXRASHNTXIFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(thiophen-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 2-methyl-5-(thiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
• Synonyms: 2-methyl-5-(thiophen-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD00449830
• PubChem SID: 164306909
• PubChem CID: 3301641

CALCULATED PROPERTIES

• Acid pKa: 9.503867
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1439028
• LogD (pH = 7.4): 2.141307
• Log P: 2.1442518
• Molar Refractivity: 65.6817 cm^3
• Polarizability: 25.127357 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.374

Product Information

• Purity: 95%