2-(azepan-1-ium-1-yl)-N-[3-(4-methylphenyl)carbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanamide

Systemtic Name: 2-(azepan-1-ium-1-yl)-N-[3-(4-methylphenyl)carbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanamide Openeye Name: 2-(azepan-1-ium-1-yl)-N-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydrobenzothiophen-2-yl]acetamide CAS Name: 2-(1-azepan-1-iumyl)-N-[3-[(4-methylphenyl)-oxomethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide IUPAC Name: 2-(azepan-1-ium-1-yl)-N-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide Traditional Name: 2-(azepan-1-ium-1-yl)-N-(3-p-toluoyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)acetamide Formula: C24H31N2O2S+ MolecularWeight: 411.58014

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)C2=C(SC3=C2CCCC3)NC(=O)C[NH+]4CCCCCC4

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)C2=C(SC3=C2CCCC3)NC(=O)C[NH+]4CCCCCC4

InChI

InChI=1S/C24H30N2O2S/c1-17-10-12-18(13-11-17)23(28)22-19-8-4-5-9-20(19)29-24(22)25-21(27)16-26-14-6-2-3-7-15-26/h10-13H,2-9,14-16H2,1H3,(H,25,27)/p+1