N-[2-(thiophen-2-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 258968
• Molecular Formular: C16H18N2OS
• Molecular Mass: 286.39192
• Monoisotopic Mass: 286.11398421
• SMILES: N1C(C(=O)NCCc2sccc2)Cc2c(C1)cccc2
• Canonical SMILES: O=C(C1NCc2c(C1)cccc2)NCCc1cccs1
• InChI: InChI=1S/C16H18N2OS/c19-16(17-8-7-14-6-3-9-20-14)15-10-12-4-1-2-5-13(12)11-18-15/h1-6,9,15,18H,7-8,10-11H2,(H,17,19)
• InChIKey: KEZMZDDIGPPIRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(thiophen-2-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: N-[2-(thiophen-2-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• Synonyms: N-[2-(thiophen-2-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

Database IDs

• MDL Number: MFCD09932283
• PubChem SID: 164314878
• PubChem CID: 24693842

CALCULATED PROPERTIES

• Acid pKa: 15.438861
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.2864142
• LogD (pH = 7.4): 2.007644
• Log P: 2.604172
• Molar Refractivity: 81.5323 cm^3
• Polarizability: 31.62019 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 2.221

Product Information

• Purity: 95%