7-chloro-3-[2-(propan-2-yl)phenyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 237024
• Molecular Formular: C17H15ClN2OS
• Molecular Mass: 330.8318
• Monoisotopic Mass: 330.05936179
• SMILES: n1(c(nc2c(c1=O)ccc(c2)Cl)S)c1c(C(C)C)cccc1
• Canonical SMILES: Clc1ccc2c(c1)nc(n(c2=O)c1ccccc1C(C)C)S
• InChI: InChI=1S/C17H15ClN2OS/c1-10(2)12-5-3-4-6-15(12)20-16(21)13-8-7-11(18)9-14(13)19-17(20)22/h3-10H,1-2H3,(H,19,22)
• InChIKey: ZETZOCNIIQSROF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-[2-(propan-2-yl)phenyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 7-chloro-3-(2-isopropylphenyl)-2-sulfanylquinazolin-4-one
• Synonyms: 7-chloro-3-(2-isopropylphenyl)-2-mercaptoquinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD06347919
• PubChem SID: 164292934
• PubChem CID: 2090933

CALCULATED PROPERTIES

• Acid pKa: 5.9308696
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.365503
• LogD (pH = 7.4): 4.5014367
• Log P: 5.49104
• Molar Refractivity: 94.3281 cm^3
• Polarizability: 35.157787 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.908

Product Information

• Purity: 95%