6-(4-oxo-2-sulfanyl-3,4-dihydroquinazolin-3-yl)hexanamide

• ChemBase ID: 250477
• Molecular Formular: C14H17N3O2S
• Molecular Mass: 291.36868
• Monoisotopic Mass: 291.1041478
• SMILES: n1(c(nc2c(c1=O)cccc2)S)CCCCCC(=O)N
• Canonical SMILES: NC(=O)CCCCCn1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C14H17N3O2S/c15-12(18)8-2-1-5-9-17-13(19)10-6-3-4-7-11(10)16-14(17)20/h3-4,6-7H,1-2,5,8-9H2,(H2,15,18)(H,16,20)
• InChIKey: VEMJXSFEGYOBLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-oxo-2-sulfanyl-3,4-dihydroquinazolin-3-yl)hexanamide
• IUPAC Traditional name: 6-(4-oxo-2-sulfanylquinazolin-3-yl)hexanamide
• Synonyms: 6-(2-mercapto-4-oxoquinazolin-3(4H)-yl)hexanamide

Database IDs

• MDL Number: MFCD07366409
• PubChem SID: 164306387
• PubChem CID: 7131142

CALCULATED PROPERTIES

• Acid pKa: 6.559241
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0370586
• LogD (pH = 7.4): 1.3469629
• Log P: 2.06988
• Molar Refractivity: 82.1181 cm^3
• Polarizability: 30.338648 Å^3
• Polar Surface Area: 75.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 261 - 263°C
• Hydrophobicity(logP): 1.125

Product Information

• Purity: 95%