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

Systemtic Name: ethyl 4-(4-methylphenyl)-2-[2-(4-methylpiperazin-1-ium-1-yl)ethanoylamino]thiophene-3-carboxylate Openeye Name: ethyl 2-[[2-(4-methylpiperazin-1-ium-1-yl)acetyl]amino]-4-(p-tolyl)thiophene-3-carboxylate CAS Name: 4-(4-methylphenyl)-2-[[2-(4-methyl-1-piperazin-1-iumyl)-1-oxoethyl]amino]-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 4-(4-methylphenyl)-2-[[2-(4-methylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate Traditional Name: 2-[[2-(4-methylpiperazin-1-ium-1-yl)acetyl]amino]-4-(p-tolyl)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=C1C2=CC=C(C=C2)C)NC(=O)C[NH+]3CCN(CC3)C

Isomeric SMILES

CCOC(=O)C1=C(SC=C1C2=CC=C(C=C2)C)NC(=O)C[NH+]3CCN(CC3)C

InChI

InChI=1S/C21H27N3O3S/c1-4-27-21(26)19-17(16-7-5-15(2)6-8-16)14-28-20(19)22-18(25)13-24-11-9-23(3)10-12-24/h5-8,14H,4,9-13H2,1-3H3,(H,22,25)/p+1