methyl 2-(4-oxo-2-sulfanyl-3,4-dihydroquinazolin-3-yl)acetate

• ChemBase ID: 249478
• Molecular Formular: C11H10N2O3S
• Molecular Mass: 250.2737
• Monoisotopic Mass: 250.04121319
• SMILES: n1(c(nc2c(c1=O)cccc2)S)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C11H10N2O3S/c1-16-9(14)6-13-10(15)7-4-2-3-5-8(7)12-11(13)17/h2-5H,6H2,1H3,(H,12,17)
• InChIKey: NCFSCJGOBCSUSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-oxo-2-sulfanyl-3,4-dihydroquinazolin-3-yl)acetate
• IUPAC Traditional name: methyl 2-(4-oxo-2-sulfanylquinazolin-3-yl)acetate
• Synonyms: methyl (2-mercapto-4-oxoquinazolin-3(4H)-yl)acetate

Database IDs

• MDL Number: MFCD02650972
• PubChem SID: 164305388
• PubChem CID: 4846175

CALCULATED PROPERTIES

• Acid pKa: 6.3707075
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5579019
• LogD (pH = 7.4): 0.78814876
• Log P: 1.6079054
• Molar Refractivity: 66.4086 cm^3
• Polarizability: 24.41103 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.534

Product Information

• Purity: 95%