5-methyl-6-phenyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 251251
• Molecular Formular: C13H10N2OS
• Molecular Mass: 242.2963
• Monoisotopic Mass: 242.05138395
• SMILES: c12c(c(c(s1)c1ccccc1)C)c(=O)[nH]cn2
• Canonical SMILES: Cc1c(sc2c1c(=O)[nH]cn2)c1ccccc1
• InChI: InChI=1S/C13H10N2OS/c1-8-10-12(16)14-7-15-13(10)17-11(8)9-5-3-2-4-6-9/h2-7H,1H3,(H,14,15,16)
• InChIKey: CTVQYCYDAHDMBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-6-phenyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 5-methyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
• Synonyms: 5-methyl-6-phenyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

Database IDs

• CAS Number: 306934-76-9
• PubChem SID: 164307161
• PubChem CID: 673139

CALCULATED PROPERTIES

• Acid pKa: 9.827498
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8284118
• LogD (pH = 7.4): 2.827107
• Log P: 2.8285325
• Molar Refractivity: 69.1266 cm^3
• Polarizability: 26.36362 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.421

Product Information

• Purity: 95%