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

Systemtic Name: ethyl 2-[2-[4-[(2-methylphenyl)methyl]piperazin-1-ium-1-yl]ethanoylamino]thiophene-3-carboxylate Openeye Name: ethyl 2-[[2-[4-(o-tolylmethyl)piperazin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxylate CAS Name: 2-[[2-[4-[(2-methylphenyl)methyl]-1-piperazin-1-iumyl]-1-oxoethyl]amino]-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 2-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxylate Traditional Name: 2-[[2-[4-(2-methylbenzyl)piperazin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxylic acid ethyl ester Formula: C21H28N3O3S+ MolecularWeight: 402.53032

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC=C1)NC(=O)C[NH+]2CCN(CC2)CC3=CC=CC=C3C

Isomeric SMILES

CCOC(=O)C1=C(SC=C1)NC(=O)C[NH+]2CCN(CC2)CC3=CC=CC=C3C

InChI

InChI=1S/C21H27N3O3S/c1-3-27-21(26)18-8-13-28-20(18)22-19(25)15-24-11-9-23(10-12-24)14-17-7-5-4-6-16(17)2/h4-8,13H,3,9-12,14-15H2,1-2H3,(H,22,25)/p+1