7-chloro-3-(2-methoxy-5-methylphenyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 236512
• Molecular Formular: C16H13ClN2O2S
• Molecular Mass: 332.80462
• Monoisotopic Mass: 332.03862635
• SMILES: n1(c(nc2c(c1=O)ccc(c2)Cl)S)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1n1c(S)nc2c(c1=O)ccc(c2)Cl)C
• InChI: InChI=1S/C16H13ClN2O2S/c1-9-3-6-14(21-2)13(7-9)19-15(20)11-5-4-10(17)8-12(11)18-16(19)22/h3-8H,1-2H3,(H,18,22)
• InChIKey: ZEWPLFAHNGKSHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-(2-methoxy-5-methylphenyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 7-chloro-3-(2-methoxy-5-methylphenyl)-2-sulfanylquinazolin-4-one
• Synonyms: 7-chloro-2-mercapto-3-(2-methoxy-5-methylphenyl)quinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD06358038
• PubChem SID: 164292422
• PubChem CID: 2513405

CALCULATED PROPERTIES

• Acid pKa: 5.809609
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4435844
• LogD (pH = 7.4): 3.5803466
• Log P: 4.6017814
• Molar Refractivity: 91.6417 cm^3
• Polarizability: 34.010006 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.091

Product Information

• Purity: 95%