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

• ChemBase ID: 242092
• Molecular Formular: C16H18N2OS
• Molecular Mass: 286.39192
• Monoisotopic Mass: 286.11398421
• SMILES: C(=O)(NC(c1sccc1)C)C1NCc2c(C1)cccc2
• Canonical SMILES: CC(c1cccs1)NC(=O)C1NCc2c(C1)cccc2
• InChI: InChI=1S/C16H18N2OS/c1-11(15-7-4-8-20-15)18-16(19)14-9-12-5-2-3-6-13(12)10-17-14/h2-8,11,14,17H,9-10H2,1H3,(H,18,19)
• InChIKey: SFEHPRJRTRTMBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12680305
• PubChem SID: 164298002
• PubChem CID: 43534409

CALCULATED PROPERTIES

• Acid pKa: 13.660824
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.41509363
• LogD (pH = 7.4): 2.1362047
• Log P: 2.7320857
• Molar Refractivity: 81.0857 cm^3
• Polarizability: 31.619736 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.313

Product Information

• Purity: 95%