ethyl 5-ethyl-2-[2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]ethanoylamino]thiophene-3-carboxylate

Systemtic Name: ethyl 5-ethyl-2-[2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]ethanoylamino]thiophene-3-carboxylate Openeye Name: ethyl 5-ethyl-2-[[2-[4-(o-tolyl)piperazin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxylate CAS Name: 5-ethyl-2-[[2-[4-(2-methylphenyl)-1-piperazin-1-iumyl]-1-oxoethyl]amino]-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-ethyl-2-[[2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxylate Traditional Name: 5-ethyl-2-[[2-[4-(o-tolyl)piperazin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxylic acid ethyl ester Formula: C22H30N3O3S+ MolecularWeight: 416.5569

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC(=C(S1)NC(=O)C[NH+]2CCN(CC2)C3=CC=CC=C3C)C(=O)OCC

Isomeric SMILES

CCC1=CC(=C(S1)NC(=O)C[NH+]2CCN(CC2)C3=CC=CC=C3C)C(=O)OCC

InChI

InChI=1S/C22H29N3O3S/c1-4-17-14-18(22(27)28-5-2)21(29-17)23-20(26)15-24-10-12-25(13-11-24)19-9-7-6-8-16(19)3/h6-9,14H,4-5,10-13,15H2,1-3H3,(H,23,26)/p+1