2-amino-6-ethyl-N-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase ID: 26617
• Molecular Formular: C19H24N2OS
• Molecular Mass: 328.47166
• Monoisotopic Mass: 328.1609344
• SMILES: c1(c(sc2c1CCC(C2)CC)N)C(=O)NCc1ccc(cc1)C
• Canonical SMILES: CCC1CCc2c(C1)sc(c2C(=O)NCc1ccc(cc1)C)N
• InChI: InChI=1S/C19H24N2OS/c1-3-13-8-9-15-16(10-13)23-18(20)17(15)19(22)21-11-14-6-4-12(2)5-7-14/h4-7,13H,3,8-11,20H2,1-2H3,(H,21,22)
• InChIKey: QBNAEWMEEBSABJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-ethyl-N-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-6-ethyl-N-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• Synonyms: 2-Amino-6-ethyl-N-(4-methylbenzyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Database IDs

• MDL Number: MFCD03422667
• PubChem SID: 160989924
• PubChem CID: 17379209

CALCULATED PROPERTIES

• Acid pKa: 15.821511
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.3692484
• LogD (pH = 7.4): 5.36925
• Log P: 5.36925
• Molar Refractivity: 97.2229 cm^3
• Polarizability: 36.30738 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false