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

• ChemBase ID: 241155
• Molecular Formular: C16H13ClN2OS
• Molecular Mass: 316.80522
• Monoisotopic Mass: 316.04371173
• SMILES: n1(c(nc2c(c1=O)ccc(c2)Cl)S)c1c(c(ccc1)C)C
• Canonical SMILES: Clc1ccc2c(c1)nc(n(c2=O)c1cccc(c1C)C)S
• InChI: InChI=1S/C16H13ClN2OS/c1-9-4-3-5-14(10(9)2)19-15(20)12-7-6-11(17)8-13(12)18-16(19)21/h3-8H,1-2H3,(H,18,21)
• InChIKey: JEYOKZYQJOHZAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06364472
• PubChem SID: 164297065
• PubChem CID: 2561756

CALCULATED PROPERTIES

• Acid pKa: 5.9062757
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.1412024
• LogD (pH = 7.4): 4.276322
• Log P: 5.272874
• Molar Refractivity: 90.2197 cm^3
• Polarizability: 33.242393 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.429

Product Information

• Purity: 95%