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

• ChemBase ID: 230113
• Molecular Formular: C14H9ClN2OS
• Molecular Mass: 288.75206
• Monoisotopic Mass: 288.0124116
• SMILES: n1(c(nc2c(c1=O)cccc2)S)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)n1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C14H9ClN2OS/c15-9-5-7-10(8-6-9)17-13(18)11-3-1-2-4-12(11)16-14(17)19/h1-8H,(H,16,19)
• InChIKey: FSBMFWYJFRHAIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1028-40-6
• MDL Number: MFCD00125616
• PubChem SID: 164286023
• PubChem CID: 711618

CALCULATED PROPERTIES

• Acid pKa: 5.7981315
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0844216
• LogD (pH = 7.4): 3.2218904
• Log P: 4.2460313
• Molar Refractivity: 80.1373 cm^3
• Polarizability: 29.705944 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 336 - 338°C
• Hydrophobicity(logP): 3.498

Product Information

• Purity: 95%