methyl 3-butyl-4-oxo-2-sulfanyl-3,4-dihydroquinazoline-7-carboxylate

• ChemBase ID: 233224
• Molecular Formular: C14H16N2O3S
• Molecular Mass: 292.35344
• Monoisotopic Mass: 292.08816338
• SMILES: n1(c(nc2c(c1=O)ccc(C(=O)OC)c2)S)CCCC
• Canonical SMILES: CCCCn1c(S)nc2c(c1=O)ccc(c2)C(=O)OC
• InChI: InChI=1S/C14H16N2O3S/c1-3-4-7-16-12(17)10-6-5-9(13(18)19-2)8-11(10)15-14(16)20/h5-6,8H,3-4,7H2,1-2H3,(H,15,20)
• InChIKey: JEXCYIQQWFDBKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02650793
• PubChem SID: 164289134
• PubChem CID: 2452284

CALCULATED PROPERTIES

• Acid pKa: 6.40079
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2639647
• LogD (pH = 7.4): 2.505838
• Log P: 3.311404
• Molar Refractivity: 81.4538 cm^3
• Polarizability: 29.879005 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.946

Product Information

• Purity: 95%