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

• ChemBase ID: 234740
• Molecular Formular: C14H8Cl2N2OS
• Molecular Mass: 323.19712
• Monoisotopic Mass: 321.97343925
• SMILES: n1(c(nc2c(c1=O)ccc(c2)Cl)S)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)n1c(S)nc2c(c1=O)ccc(c2)Cl
• InChI: InChI=1S/C14H8Cl2N2OS/c15-8-1-4-10(5-2-8)18-13(19)11-6-3-9(16)7-12(11)17-14(18)20/h1-7H,(H,17,20)
• InChIKey: VKAOIGQVWXDTAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06356473
• PubChem SID: 164290650
• PubChem CID: 2497502

CALCULATED PROPERTIES

• Acid pKa: 5.617509
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.627046
• LogD (pH = 7.4): 3.7896602
• Log P: 4.8500757
• Molar Refractivity: 84.9421 cm^3
• Polarizability: 31.610573 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%