3-[2,5-bis(trifluoromethyl)phenyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 231064
• Molecular Formular: C16H8F6N2OS
• Molecular Mass: 390.3029392
• Monoisotopic Mass: 390.02615321
• SMILES: n1(c(nc2c(c1=O)cccc2)S)c1c(C(F)(F)F)ccc(C(F)(F)F)c1
• Canonical SMILES: Sc1nc2ccccc2c(=O)n1c1cc(ccc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C16H8F6N2OS/c17-15(18,19)8-5-6-10(16(20,21)22)12(7-8)24-13(25)9-3-1-2-4-11(9)23-14(24)26/h1-7H,(H,23,26)
• InChIKey: ZZTXJQCGGACHAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2,5-bis(trifluoromethyl)phenyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-[2,5-bis(trifluoromethyl)phenyl]-2-sulfanylquinazolin-4-one
• Synonyms: 3-(2,5-Bis-trifluoromethyl-phenyl)-2-mercapto-3H-quinazolin-4-one

Database IDs

• MDL Number: MFCD03956554
• PubChem SID: 164286974
• PubChem CID: 2389291

CALCULATED PROPERTIES

• Acid pKa: 5.4709935
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.114091
• LogD (pH = 7.4): 4.315448
• Log P: 5.3976836
• Molar Refractivity: 87.2799 cm^3
• Polarizability: 30.3369 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.599

Product Information

• Purity: 95%