N-(4-methylphenyl)-2-(2-piperazin-4-ium-1-ylethanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Systemtic Name: N-(4-methylphenyl)-2-(2-piperazin-4-ium-1-ylethanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide Openeye Name: 2-[(2-piperazin-4-ium-1-ylacetyl)amino]-N-(p-tolyl)-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide CAS Name: N-(4-methylphenyl)-2-[[1-oxo-2-(1-piperazin-4-iumyl)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide IUPAC Name: N-(4-methylphenyl)-2-[(2-piperazin-4-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide Traditional Name: 2-[(2-piperazin-4-ium-1-ylacetyl)amino]-N-(p-tolyl)-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide Formula: C22H29N4O2S+ MolecularWeight: 413.55626

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)NC(=O)C2=C(SC3=C2CCCC3)NC(=O)CN4CC[NH2+]CC4

Isomeric SMILES

CC1=CC=C(C=C1)NC(=O)C2=C(SC3=C2CCCC3)NC(=O)CN4CC[NH2+]CC4

InChI

InChI=1S/C22H28N4O2S/c1-15-6-8-16(9-7-15)24-21(28)20-17-4-2-3-5-18(17)29-22(20)25-19(27)14-26-12-10-23-11-13-26/h6-9,23H,2-5,10-14H2,1H3,(H,24,28)(H,25,27)/p+1