6-(4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-3-yl)hexanoic acid

• ChemBase ID: 250219
• Molecular Formular: C14H16N2O3S
• Molecular Mass: 292.35344
• Monoisotopic Mass: 292.08816338
• SMILES: n1(c(=S)[nH]c2c(c1=O)cccc2)CCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCn1c(=S)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C14H16N2O3S/c17-12(18)8-2-1-5-9-16-13(19)10-6-3-4-7-11(10)15-14(16)20/h3-4,6-7H,1-2,5,8-9H2,(H,15,20)(H,17,18)
• InChIKey: IGXHOZIOLCLLRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-3-yl)hexanoic acid
• IUPAC Traditional name: 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoic acid
• Synonyms: 6-(4-oxo-2-thioxo-1,4-dihydroquinazolin-3(2H)-yl)hexanoic acid

Database IDs

• MDL Number: MFCD02650971
• PubChem SID: 164306129
• PubChem CID: 7063830

CALCULATED PROPERTIES

• Acid pKa: 4.121368
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7045842
• LogD (pH = 7.4): -0.89441943
• Log P: 3.403288
• Molar Refractivity: 81.4047 cm^3
• Polarizability: 30.417149 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.58

Product Information

• Purity: 95%