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

• ChemBase ID: 230209
• Molecular Formular: C11H12N2O2S
• Molecular Mass: 236.29018
• Monoisotopic Mass: 236.06194863
• SMILES: n1(c(nc2c(c1=O)cccc2)S)CCOC
• Canonical SMILES: COCCn1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C11H12N2O2S/c1-15-7-6-13-10(14)8-4-2-3-5-9(8)12-11(13)16/h2-5H,6-7H2,1H3,(H,12,16)
• InChIKey: AFPDJZFIKZJXCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(2-methoxyethyl)-2-sulfanylquinazolin-4-one
• Synonyms: 2-Mercapto-3-(2-methoxy-ethyl)-3H-quinazolin-4-one

Database IDs

• MDL Number: MFCD01567624
• PubChem SID: 164286119
• PubChem CID: 1818306

CALCULATED PROPERTIES

• Acid pKa: 6.4709544
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8972071
• LogD (pH = 7.4): 1.1674831
• Log P: 1.9370525
• Molar Refractivity: 66.5984 cm^3
• Polarizability: 24.296936 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.433

Product Information

• Purity: 95%