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

• ChemBase ID: 243734
• Molecular Formular: C15H11ClN2O2S
• Molecular Mass: 318.77804
• Monoisotopic Mass: 318.02297628
• SMILES: n1(c(nc2c(c1=O)ccc(c2)Cl)S)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1c(S)nc2c(c1=O)ccc(c2)Cl
• InChI: InChI=1S/C15H11ClN2O2S/c1-20-13-5-3-2-4-12(13)18-14(19)10-7-6-9(16)8-11(10)17-15(18)21/h2-8H,1H3,(H,17,21)
• InChIKey: JSZVMGGWBNBGNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06373459
• PubChem SID: 164299644
• PubChem CID: 2535016

CALCULATED PROPERTIES

• Acid pKa: 5.7599273
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9149742
• LogD (pH = 7.4): 3.0555744
• Log P: 4.08836
• Molar Refractivity: 86.6005 cm^3
• Polarizability: 32.24948 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.592

Product Information

• Purity: 95%