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

• ChemBase ID: 251185
• Molecular Formular: C11H11ClN2OS
• Molecular Mass: 254.73584
• Monoisotopic Mass: 254.02806166
• SMILES: n1(c(nc2c(c1=O)ccc(c2)Cl)S)C(C)C
• Canonical SMILES: Clc1ccc2c(c1)nc(n(c2=O)C(C)C)S
• InChI: InChI=1S/C11H11ClN2OS/c1-6(2)14-10(15)8-4-3-7(12)5-9(8)13-11(14)16/h3-6H,1-2H3,(H,13,16)
• InChIKey: LPFJOSOKWYLSEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08271811
• PubChem SID: 164307095
• PubChem CID: 5016362

CALCULATED PROPERTIES

• Acid pKa: 6.231451
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.293712
• LogD (pH = 7.4): 2.478638
• Log P: 3.3614557
• Molar Refractivity: 69.5271 cm^3
• Polarizability: 25.487656 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.921

Product Information

• Purity: 95%