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

• ChemBase ID: 241153
• Molecular Formular: C14H8Cl2N2OS
• Molecular Mass: 323.19712
• Monoisotopic Mass: 321.97343925
• SMILES: n1(c(nc2c(c1=O)ccc(c2)Cl)S)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1c(S)nc2c(c1=O)ccc(c2)Cl
• InChI: InChI=1S/C14H8Cl2N2OS/c15-8-2-1-3-10(6-8)18-13(19)11-5-4-9(16)7-12(11)17-14(18)20/h1-7H,(H,17,20)
• InChIKey: CTWZLBMCZKHBLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06364473
• PubChem SID: 164297063
• PubChem CID: 2561759

CALCULATED PROPERTIES

• Acid pKa: 5.6162906
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6265817
• LogD (pH = 7.4): 3.7894528
• Log P: 4.8500757
• Molar Refractivity: 84.9421 cm^3
• Polarizability: 31.613178 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.222

Product Information

• Purity: 95%