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

• ChemBase ID: 237966
• Molecular Formular: C14H16N2O4S
• Molecular Mass: 308.35284
• Monoisotopic Mass: 308.083078
• SMILES: n1(c(nc2c(c1=O)ccc(C(=O)OC)c2)S)CCCOC
• Canonical SMILES: COCCCn1c(S)nc2c(c1=O)ccc(c2)C(=O)OC
• InChI: InChI=1S/C14H16N2O4S/c1-19-7-3-6-16-12(17)10-5-4-9(13(18)20-2)8-11(10)15-14(16)21/h4-5,8H,3,6-7H2,1-2H3,(H,15,21)
• InChIKey: OXVFKRGPVCYGLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05024778
• PubChem SID: 164293876
• PubChem CID: 3865274

CALCULATED PROPERTIES

• Acid pKa: 6.372619
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.950079
• LogD (pH = 7.4): 1.1812431
• Log P: 2.0004892
• Molar Refractivity: 83.4891 cm^3
• Polarizability: 30.605207 Å^3
• Polar Surface Area: 68.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.637

Product Information

• Purity: 95%