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

• ChemBase ID: 231595
• Molecular Formular: C16H13ClN2OS
• Molecular Mass: 316.80522
• Monoisotopic Mass: 316.04371173
• SMILES: n1(c(nc2c(c1=O)cccc2)S)CCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CCn1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C16H13ClN2OS/c17-12-7-5-11(6-8-12)9-10-19-15(20)13-3-1-2-4-14(13)18-16(19)21/h1-8H,9-10H2,(H,18,21)
• InChIKey: HIZSHIFPGKUEFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02650965
• PubChem SID: 164287505
• PubChem CID: 2369688

CALCULATED PROPERTIES

• Acid pKa: 6.3522396
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.549994
• LogD (pH = 7.4): 3.7731967
• Log P: 4.601207
• Molar Refractivity: 89.7273 cm^3
• Polarizability: 33.203674 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.695

Product Information

• Purity: 95%