3-methyl-N-(1,2,3,4-tetrahydroquinolin-6-yl)thiophene-2-carboxamide

• ChemBase ID: 285664
• Molecular Formular: C15H16N2OS
• Molecular Mass: 272.36534
• Monoisotopic Mass: 272.09833414
• SMILES: C(=O)(c1c(ccs1)C)Nc1cc2c(NCCC2)cc1
• Canonical SMILES: O=C(c1sccc1C)Nc1ccc2c(c1)CCCN2
• InChI: InChI=1S/C15H16N2OS/c1-10-6-8-19-14(10)15(18)17-12-4-5-13-11(9-12)3-2-7-16-13/h4-6,8-9,16H,2-3,7H2,1H3,(H,17,18)
• InChIKey: PISHSIFMHAXKLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-(1,2,3,4-tetrahydroquinolin-6-yl)thiophene-2-carboxamide
• IUPAC Traditional name: 3-methyl-N-(1,2,3,4-tetrahydroquinolin-6-yl)thiophene-2-carboxamide
• Synonyms: 3-methyl-N-(1,2,3,4-tetrahydroquinolin-6-yl)thiophene-2-carboxamide

Database IDs

• MDL Number: MFCD18557430
• PubChem SID: 180671195
• PubChem CID: 63283125

CALCULATED PROPERTIES

• Acid pKa: 12.048737
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3614335
• LogD (pH = 7.4): 3.4474437
• Log P: 3.4486687
• Molar Refractivity: 81.627 cm^3
• Polarizability: 29.220114 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 2.69

Product Information

• Purity: 95%