5-(4-methylphenyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 251105
• Molecular Formular: C13H10N2OS
• Molecular Mass: 242.2963
• Monoisotopic Mass: 242.05138395
• SMILES: c12c(nc[nH]c2=O)scc1c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1csc2c1c(=O)[nH]cn2
• InChI: InChI=1S/C13H10N2OS/c1-8-2-4-9(5-3-8)10-6-17-13-11(10)12(16)14-7-15-13/h2-7H,1H3,(H,14,15,16)
• InChIKey: JYFIHIWXQSVJIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00435970
• PubChem SID: 164307015
• PubChem CID: 731455

CALCULATED PROPERTIES

• Acid pKa: 9.767358
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8317063
• LogD (pH = 7.4): 2.8301897
• Log P: 2.8318264
• Molar Refractivity: 69.3425 cm^3
• Polarizability: 26.365974 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 2.511

Product Information

• Purity: 95%