methyl 4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanyl-3,4-dihydroquinazoline-7-carboxylate

• ChemBase ID: 240154
• Molecular Formular: C15H16N2O4S
• Molecular Mass: 320.36354
• Monoisotopic Mass: 320.083078
• SMILES: n1(c(nc2c(c1=O)ccc(C(=O)OC)c2)S)CC1OCCC1
• Canonical SMILES: COC(=O)c1ccc2c(c1)nc(n(c2=O)CC1CCCO1)S
• InChI: InChI=1S/C15H16N2O4S/c1-20-14(19)9-4-5-11-12(7-9)16-15(22)17(13(11)18)8-10-3-2-6-21-10/h4-5,7,10H,2-3,6,8H2,1H3,(H,16,22)
• InChIKey: FRXVSOQFDPMKKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanyl-3,4-dihydroquinazoline-7-carboxylate
• IUPAC Traditional name: methyl 4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylquinazoline-7-carboxylate
• Synonyms: methyl 2-mercapto-4-oxo-3-(tetrahydrofuran-2-ylmethyl)-3,4-dihydroquinazoline-7-carboxylate

Database IDs

• MDL Number: MFCD06136624
• PubChem SID: 164296064
• PubChem CID: 2976315

CALCULATED PROPERTIES

• Acid pKa: 6.3634205
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3546429
• LogD (pH = 7.4): 1.5824243
• Log P: 2.406094
• Molar Refractivity: 85.8349 cm^3
• Polarizability: 31.721455 Å^3
• Polar Surface Area: 68.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.802

Product Information

• Purity: 95%