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

• ChemBase ID: 233510
• Molecular Formular: C13H15ClN2OS
• Molecular Mass: 282.789
• Monoisotopic Mass: 282.05936179
• SMILES: n1(c(nc2c(c1=O)ccc(c2)Cl)S)CCC(C)C
• Canonical SMILES: CC(CCn1c(S)nc2c(c1=O)ccc(c2)Cl)C
• InChI: InChI=1S/C13H15ClN2OS/c1-8(2)5-6-16-12(17)10-4-3-9(14)7-11(10)15-13(16)18/h3-4,7-8H,5-6H2,1-2H3,(H,15,18)
• InChIKey: HBCSKIOPLBMBKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04608609
• PubChem SID: 164289420
• PubChem CID: 2447364

CALCULATED PROPERTIES

• Acid pKa: 6.336069
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.144576
• LogD (pH = 7.4): 3.3625212
• Log P: 4.198991
• Molar Refractivity: 78.7819 cm^3
• Polarizability: 29.157618 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.069

Product Information

• Purity: 95%