3-ethyl-2-sulfanyl-3H,4H-benzo[g]quinazolin-4-one

• ChemBase ID: 248548
• Molecular Formular: C14H12N2OS
• Molecular Mass: 256.32288
• Monoisotopic Mass: 256.06703401
• SMILES: n1(c(=O)c2c(nc1S)cc1c(c2)cccc1)CC
• Canonical SMILES: CCn1c(S)nc2c(c1=O)cc1c(c2)cccc1
• InChI: InChI=1S/C14H12N2OS/c1-2-16-13(17)11-7-9-5-3-4-6-10(9)8-12(11)15-14(16)18/h3-8H,2H2,1H3,(H,15,18)
• InChIKey: KBADWLPCUBJALR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2-sulfanyl-3H,4H-benzo[g]quinazolin-4-one
• IUPAC Traditional name: 3-ethyl-2-sulfanylbenzo[g]quinazolin-4-one
• Synonyms: 3-ethyl-2-mercaptobenzo[g]quinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD06655552
• PubChem SID: 164304458
• PubChem CID: 4841365

CALCULATED PROPERTIES

• Acid pKa: 6.623091
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3021271
• LogD (pH = 7.4): 2.6427226
• Log P: 3.3303127
• Molar Refractivity: 76.7537 cm^3
• Polarizability: 29.270533 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.049

Product Information

• Purity: 95%