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

Systemtic Name: ethyl 5-ethyl-4-methyl-2-[2-(4-phenylpiperazin-1-ium-1-yl)ethanoylamino]thiophene-3-carboxylate Openeye Name: ethyl 5-ethyl-4-methyl-2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate CAS Name: 5-ethyl-4-methyl-2-[[1-oxo-2-(4-phenyl-1-piperazin-1-iumyl)ethyl]amino]-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-ethyl-4-methyl-2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate Traditional Name: 5-ethyl-4-methyl-2-[[2-(4-phenylpiperazin-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=C(C(=C(S1)NC(=O)C[NH+]2CCN(CC2)C3=CC=CC=C3)C(=O)OCC)C

Isomeric SMILES

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

InChI

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