3-(4-phenoxyphenyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 230257
• Molecular Formular: C20H14N2O2S
• Molecular Mass: 346.40236
• Monoisotopic Mass: 346.0775987
• SMILES: n1(c(nc2c(c1=O)cccc2)S)c1ccc(Oc2ccccc2)cc1
• Canonical SMILES: Sc1nc2ccccc2c(=O)n1c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C20H14N2O2S/c23-19-17-8-4-5-9-18(17)21-20(25)22(19)14-10-12-16(13-11-14)24-15-6-2-1-3-7-15/h1-13H,(H,21,25)
• InChIKey: SSCNDAPWOKIBLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-phenoxyphenyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(4-phenoxyphenyl)-2-sulfanylquinazolin-4-one
• Synonyms: 2-Mercapto-3-(4-phenoxy-phenyl)-3H-quinazolin-4-one

Database IDs

• MDL Number: MFCD03478322
• PubChem SID: 164286167
• PubChem CID: 4687378

CALCULATED PROPERTIES

• Acid pKa: 5.9248133
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.0152483
• LogD (pH = 7.4): 4.150935
• Log P: 5.1422734
• Molar Refractivity: 101.5733 cm^3
• Polarizability: 38.171486 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.86

Product Information

• Purity: 95%