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

• ChemBase ID: 233387
• Molecular Formular: C11H11ClN2O2S
• Molecular Mass: 270.73524
• Monoisotopic Mass: 270.02297628
• SMILES: n1(c(nc2c(c1=O)ccc(c2)Cl)S)CCOC
• Canonical SMILES: COCCn1c(S)nc2c(c1=O)ccc(c2)Cl
• InChI: InChI=1S/C11H11ClN2O2S/c1-16-5-4-14-10(15)8-3-2-7(12)6-9(8)13-11(14)17/h2-3,6H,4-5H2,1H3,(H,13,17)
• InChIKey: WTIXIGYHCZANAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04627358
• PubChem SID: 164289297
• PubChem CID: 3459956

CALCULATED PROPERTIES

• Acid pKa: 6.210155
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4700375
• LogD (pH = 7.4): 1.6492847
• Log P: 2.5410972
• Molar Refractivity: 71.4032 cm^3
• Polarizability: 26.216585 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.663

Product Information

• Purity: 95%