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

• ChemBase ID: 233513
• Molecular Formular: C13H13ClN2OS
• Molecular Mass: 280.77312
• Monoisotopic Mass: 280.04371173
• SMILES: n1(c(nc2c(c1=O)ccc(c2)Cl)S)C1CCCC1
• Canonical SMILES: Clc1ccc2c(c1)nc(n(c2=O)C1CCCC1)S
• InChI: InChI=1S/C13H13ClN2OS/c14-8-5-6-10-11(7-8)15-13(18)16(12(10)17)9-3-1-2-4-9/h5-7,9H,1-4H2,(H,15,18)
• InChIKey: UXGKYYHKFCPZGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04627357
• PubChem SID: 164289423
• PubChem CID: 3766664

CALCULATED PROPERTIES

• Acid pKa: 6.281324
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8815258
• LogD (pH = 7.4): 3.0813596
• Log P: 3.9427745
• Molar Refractivity: 76.7729 cm^3
• Polarizability: 28.43764 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.555

Product Information

• Purity: 95%