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

Systemtic Name: ethyl 4,5-dimethyl-2-[2-[4-(phenylmethyl)piperazin-1-ium-1-yl]ethanoylamino]thiophene-3-carboxylate Openeye Name: ethyl 2-[[2-(4-benzylpiperazin-1-ium-1-yl)acetyl]amino]-4,5-dimethyl-thiophene-3-carboxylate CAS Name: 4,5-dimethyl-2-[[1-oxo-2-[4-(phenylmethyl)-1-piperazin-1-iumyl]ethyl]amino]-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 2-[[2-(4-benzylpiperazin-1-ium-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate Traditional Name: 2-[[2-(4-benzylpiperazin-1-ium-1-yl)acetyl]amino]-4,5-dimethyl-thiophene-3-carboxylic acid ethyl ester Formula: C22H30N3O3S+ MolecularWeight: 416.5569

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1C)C)NC(=O)C[NH+]2CCN(CC2)CC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1C)C)NC(=O)C[NH+]2CCN(CC2)CC3=CC=CC=C3

InChI

InChI=1S/C22H29N3O3S/c1-4-28-22(27)20-16(2)17(3)29-21(20)23-19(26)15-25-12-10-24(11-13-25)14-18-8-6-5-7-9-18/h5-9H,4,10-15H2,1-3H3,(H,23,26)/p+1