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

• ChemBase ID: 230039
• Molecular Formular: C14H9FN2OS
• Molecular Mass: 272.2974632
• Monoisotopic Mass: 272.04196214
• SMILES: n1(c(nc2c(c1=O)cccc2)S)c1c(F)cccc1
• Canonical SMILES: Sc1nc2ccccc2c(=O)n1c1ccccc1F
• InChI: InChI=1S/C14H9FN2OS/c15-10-6-2-4-8-12(10)17-13(18)9-5-1-3-7-11(9)16-14(17)19/h1-8H,(H,16,19)
• InChIKey: JRHDFWPLWWDYPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00994441
• PubChem SID: 164285949
• PubChem CID: 670825

CALCULATED PROPERTIES

• Acid pKa: 5.777852
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6169078
• LogD (pH = 7.4): 2.7558901
• Log P: 3.7846885
• Molar Refractivity: 75.5489 cm^3
• Polarizability: 27.506947 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.928

Product Information

• Purity: 95%