3-(3-chloro-4-fluorophenyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 230928
• Molecular Formular: C14H8ClFN2OS
• Molecular Mass: 306.7425232
• Monoisotopic Mass: 306.00298979
• SMILES: n1(c(nc2c(c1=O)cccc2)S)c1cc(c(cc1)F)Cl
• Canonical SMILES: Fc1ccc(cc1Cl)n1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C14H8ClFN2OS/c15-10-7-8(5-6-11(10)16)18-13(19)9-3-1-2-4-12(9)17-14(18)20/h1-7H,(H,17,20)
• InChIKey: BCOXEAWOVMTZFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-4-fluorophenyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(3-chloro-4-fluorophenyl)-2-sulfanylquinazolin-4-one
• Synonyms: 3-(3-Chloro-4-fluoro-phenyl)-2-mercapto-3H-quinazolin-4-one

Database IDs

• MDL Number: MFCD00120159
• PubChem SID: 164286838
• PubChem CID: 728742

CALCULATED PROPERTIES

• Acid pKa: 5.608508
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1622586
• LogD (pH = 7.4): 3.326797
• Log P: 4.388733
• Molar Refractivity: 80.3537 cm^3
• Polarizability: 29.443285 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.649

Product Information

• Purity: 95%