sodium {3-[2-(4-methoxyphenyl)ethyl]-4-oxo-3,4-dihydroquinazolin-2-yl}sulfanide

• ChemBase ID: 231718
• Molecular Formular: C17H15N2NaO2S
• Molecular Mass: 334.36797
• Monoisotopic Mass: 334.07519301
• SMILES: n1(c(nc2c(c1=O)cccc2)[S-])CCc1ccc(cc1)OC.[Na+]
• Canonical SMILES: COc1ccc(cc1)CCn1c([S-])nc2c(c1=O)cccc2.[Na+]
• InChI: InChI=1S/C17H16N2O2S.Na/c1-21-13-8-6-12(7-9-13)10-11-19-16(20)14-4-2-3-5-15(14)18-17(19)22;/h2-9H,10-11H2,1H3,(H,18,22);/q;+1/p-1
• InChIKey: GRYUFENTQSZCNM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium {3-[2-(4-methoxyphenyl)ethyl]-4-oxo-3,4-dihydroquinazolin-2-yl}sulfanide
• IUPAC Traditional name: sodium {3-[2-(4-methoxyphenyl)ethyl]-4-oxoquinazolin-2-yl}sulfanide
• Synonyms: sodium 3-[2-(4-methoxyphenyl)ethyl]-4-oxo-3,4-dihydroquinazoline-2-thiolate

Database IDs

• MDL Number: MFCD07308451
• PubChem SID: 164287628
• PubChem CID: 3773368

CALCULATED PROPERTIES

• Acid pKa: 6.4517355
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7981827
• LogD (pH = 7.4): 3.060272
• Log P: 3.8394911
• Molar Refractivity: 92.1279 cm^3
• Polarizability: 34.113365 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.319

Product Information

• Purity: 95%