6-hydroxy-3-phenyl-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 230204
• Molecular Formular: C14H10N2O2S
• Molecular Mass: 270.3064
• Monoisotopic Mass: 270.04629857
• SMILES: n1(c(nc2c(c1=O)cc(cc2)O)S)c1ccccc1
• Canonical SMILES: Oc1ccc2c(c1)c(=O)n(c(n2)S)c1ccccc1
• InChI: InChI=1S/C14H10N2O2S/c17-10-6-7-12-11(8-10)13(18)16(14(19)15-12)9-4-2-1-3-5-9/h1-8,17H,(H,15,19)
• InChIKey: IFOMLWFOJKCWPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-3-phenyl-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6-hydroxy-3-phenyl-2-sulfanylquinazolin-4-one
• Synonyms: 6-Hydroxy-2-mercapto-3-phenyl-3H-quinazolin-4-one

Database IDs

• MDL Number: MFCD03955636
• PubChem SID: 164286114
• PubChem CID: 2362591

CALCULATED PROPERTIES

• Acid pKa: 5.93777
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2144506
• LogD (pH = 7.4): 2.3263779
• Log P: 3.338421
• Molar Refractivity: 77.3134 cm^3
• Polarizability: 28.444254 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.856

Product Information

• Purity: 95%