2-amino-N-benzyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase ID: 26613
• Molecular Formular: C21H28N2OS
• Molecular Mass: 356.52482
• Monoisotopic Mass: 356.19223453
• SMILES: c1(c(sc2c1CCC(C2)C(CC)(C)C)N)C(=O)NCc1ccccc1
• Canonical SMILES: CCC(C1CCc2c(C1)sc(c2C(=O)NCc1ccccc1)N)(C)C
• InChI: InChI=1S/C21H28N2OS/c1-4-21(2,3)15-10-11-16-17(12-15)25-19(22)18(16)20(24)23-13-14-8-6-5-7-9-14/h5-9,15H,4,10-13,22H2,1-3H3,(H,23,24)
• InChIKey: MRKDFMSHYBYVPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-benzyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-N-benzyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• Synonyms: 2-Amino-N-benzyl-6-tert-pentyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide

Database IDs

• MDL Number: MFCD03422663
• PubChem SID: 160989920
• PubChem CID: 17370758

CALCULATED PROPERTIES

• Acid pKa: 15.804341
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.887462
• LogD (pH = 7.4): 5.8874636
• Log P: 5.8874636
• Molar Refractivity: 105.8064 cm^3
• Polarizability: 40.069084 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false