3-benzyl-7-chloro-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 231738
• Molecular Formular: C15H11ClN2OS
• Molecular Mass: 302.77864
• Monoisotopic Mass: 302.02806166
• SMILES: n1(c(nc2c(c1=O)ccc(c2)Cl)S)Cc1ccccc1
• Canonical SMILES: Clc1ccc2c(c1)nc(n(c2=O)Cc1ccccc1)S
• InChI: InChI=1S/C15H11ClN2OS/c16-11-6-7-12-13(8-11)17-15(20)18(14(12)19)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,17,20)
• InChIKey: LAADWZIYYAUINP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03982024
• PubChem SID: 164287648
• PubChem CID: 2366639

CALCULATED PROPERTIES

• Acid pKa: 6.296907
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2533135
• LogD (pH = 7.4): 3.4581022
• Log P: 4.312546
• Molar Refractivity: 84.9723 cm^3
• Polarizability: 31.37226 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.851

Product Information

• Purity: 95%