3-[(2-chlorophenyl)methyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 231147
• Molecular Formular: C15H11ClN2OS
• Molecular Mass: 302.77864
• Monoisotopic Mass: 302.02806166
• SMILES: n1(c(nc2c(c1=O)cccc2)S)Cc1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1Cn1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C15H11ClN2OS/c16-12-7-3-1-5-10(12)9-18-14(19)11-6-2-4-8-13(11)17-15(18)20/h1-8H,9H2,(H,17,20)
• InChIKey: RZBBMHDOJJOIMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-chlorophenyl)methyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-[(2-chlorophenyl)methyl]-2-sulfanylquinazolin-4-one
• Synonyms: 3-(2-Chloro-benzyl)-2-mercapto-3H-quinazolin-4-one

Database IDs

• MDL Number: MFCD02650887
• PubChem SID: 164287057
• PubChem CID: 807538

CALCULATED PROPERTIES

• Acid pKa: 6.297588
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2540064
• LogD (pH = 7.4): 3.4587727
• Log P: 4.312546
• Molar Refractivity: 84.9723 cm^3
• Polarizability: 31.367086 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.827

Product Information

• Purity: 95%