6-methyl-3-{[(thiophen-2-ylmethyl)amino]methyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 16648
• Molecular Formular: C16H16N2OS
• Molecular Mass: 284.37604
• Monoisotopic Mass: 284.09833414
• SMILES: c12c([nH]c(=O)c(c1)CNCc1cccs1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)cc(c(=O)[nH]2)CNCc1cccs1
• InChI: InChI=1S/C16H16N2OS/c1-11-4-5-15-12(7-11)8-13(16(19)18-15)9-17-10-14-3-2-6-20-14/h2-8,17H,9-10H2,1H3,(H,18,19)
• InChIKey: AHNXSFJSKWMDIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3-{[(thiophen-2-ylmethyl)amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6-methyl-3-{[(thiophen-2-ylmethyl)amino]methyl}-1H-quinolin-2-one
• Synonyms: 6-Methyl-3-{[(thiophen-2-ylmethyl)-amino]-methyl}-1H-quinolin-2-one

Database IDs

• MDL Number: MFCD03111650
• PubChem SID: 160979955
• PubChem CID: 860988

CALCULATED PROPERTIES

• Acid pKa: 13.872884
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7562987
• LogD (pH = 7.4): 2.4892027
• Log P: 3.1883962
• Molar Refractivity: 84.3868 cm^3
• Polarizability: 31.366428 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false