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

• ChemBase ID: 240132
• Molecular Formular: C13H14N2O4S
• Molecular Mass: 294.32626
• Monoisotopic Mass: 294.06742794
• SMILES: n1(c(nc2c(c1=O)ccc(C(=O)OC)c2)S)CC(O)C
• Canonical SMILES: COC(=O)c1ccc2c(c1)nc(n(c2=O)CC(O)C)S
• InChI: InChI=1S/C13H14N2O4S/c1-7(16)6-15-11(17)9-4-3-8(12(18)19-2)5-10(9)14-13(15)20/h3-5,7,16H,6H2,1-2H3,(H,14,20)
• InChIKey: WTJCSDSWLFOSNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06358636
• PubChem SID: 164296042
• PubChem CID: 4831264

CALCULATED PROPERTIES

• Acid pKa: 6.3289366
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6585783
• LogD (pH = 7.4): 0.8741036
• Log P: 1.7139779
• Molar Refractivity: 78.2913 cm^3
• Polarizability: 28.706755 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.137

Product Information

• Purity: 95%