3-cyclopentyl-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 231774
• Molecular Formular: C13H14N2OS
• Molecular Mass: 246.32806
• Monoisotopic Mass: 246.08268408
• SMILES: n1(c(nc2c(c1=O)cccc2)S)C1CCCC1
• Canonical SMILES: Sc1nc2ccccc2c(=O)n1C1CCCC1
• InChI: InChI=1S/C13H14N2OS/c16-12-10-7-3-4-8-11(10)14-13(17)15(12)9-5-1-2-6-9/h3-4,7-9H,1-2,5-6H2,(H,14,17)
• InChIKey: ROEAWMSBZLHPSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopentyl-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-cyclopentyl-2-sulfanylquinazolin-4-one
• Synonyms: 3-Cyclopentyl-2-mercapto-3H-quinazolin-4-one

Database IDs

• MDL Number: MFCD00126216
• PubChem SID: 164287684
• PubChem CID: 791455

CALCULATED PROPERTIES

• Acid pKa: 6.5414834
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3041875
• LogD (pH = 7.4): 2.6059022
• Log P: 3.3387299
• Molar Refractivity: 71.9681 cm^3
• Polarizability: 26.542505 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.818

Product Information

• Purity: 95%