3-(2,6-difluorophenyl)-2-(methylsulfanyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 6210
• Molecular Formular: C15H10F2N2OS
• Molecular Mass: 304.3145064
• Monoisotopic Mass: 304.04819039
• SMILES: CSc1nc2ccccc2c(=O)n1c1c(F)cccc1F
• Canonical SMILES: CSc1nc2ccccc2c(=O)n1c1c(F)cccc1F
• InChI: InChI=1S/C15H10F2N2OS/c1-21-15-18-12-8-3-2-5-9(12)14(20)19(15)13-10(16)6-4-7-11(13)17/h2-8H,1H3
• InChIKey: BFNBJSXMXXQLAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-difluorophenyl)-2-(methylsulfanyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(2,6-difluorophenyl)-2-(methylsulfanyl)quinazolin-4-one
• Synonyms: 3-(2,6-difluorophenyl)-2-(methylthio)quinazolin-4(3H)-one

Database IDs

• PubChem SID: 99445073; 160969635
• PubChem CID: 25229546

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3143997
• LogD (pH = 7.4): 4.3143997
• Log P: 4.3143997
• Molar Refractivity: 80.4163 cm^3
• Polarizability: 29.065865 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.14
• LOG S: -4.59
• Solubility (Water): 7.90e-03 g/l

DETAILS

DrugBank - DB08602

Drug information: experimental