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

• ChemBase ID: 252561
• Molecular Formular: C12H8N2OS
• Molecular Mass: 228.26972
• Monoisotopic Mass: 228.03573389
• SMILES: c12sc(cc1nc[nH]c2=O)c1ccccc1
• Canonical SMILES: O=c1[nH]cnc2c1sc(c2)c1ccccc1
• InChI: InChI=1S/C12H8N2OS/c15-12-11-9(13-7-14-12)6-10(16-11)8-4-2-1-3-5-8/h1-7H,(H,13,14,15)
• InChIKey: XSAILWORLBSSMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00499617
• PubChem SID: 164308471
• PubChem CID: 661437

CALCULATED PROPERTIES

• Acid pKa: 9.552422
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.281464
• LogD (pH = 7.4): 2.2788675
• Log P: 2.2815547
• Molar Refractivity: 64.7096 cm^3
• Polarizability: 24.601898 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.222

Product Information

• Purity: 95%