7-chloro-3-(2-methylphenyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 234049
• Molecular Formular: C15H11ClN2OS
• Molecular Mass: 302.77864
• Monoisotopic Mass: 302.02806166
• SMILES: n1(c(nc2c(c1=O)ccc(c2)Cl)S)c1c(C)cccc1
• Canonical SMILES: Clc1ccc2c(c1)nc(n(c2=O)c1ccccc1C)S
• InChI: InChI=1S/C15H11ClN2OS/c1-9-4-2-3-5-13(9)18-14(19)11-7-6-10(16)8-12(11)17-15(18)20/h2-8H,1H3,(H,17,20)
• InChIKey: YNVCPEMGRHWAIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-(2-methylphenyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 7-chloro-3-(2-methylphenyl)-2-sulfanylquinazolin-4-one
• Synonyms: 7-chloro-2-mercapto-3-(2-methylphenyl)quinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD05264096
• PubChem SID: 164289959
• PubChem CID: 2078834

CALCULATED PROPERTIES

• Acid pKa: 5.8555512
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6143513
• LogD (pH = 7.4): 3.74937
• Log P: 4.7594523
• Molar Refractivity: 85.1785 cm^3
• Polarizability: 31.479483 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.98

Product Information

• Purity: 95%