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

Systemtic Name: methyl 5-ethyl-2-[2-(4-phenylpiperazin-1-ium-1-yl)ethanoylamino]thiophene-3-carboxylate Openeye Name: methyl 5-ethyl-2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate CAS Name: 5-ethyl-2-[[1-oxo-2-(4-phenyl-1-piperazin-1-iumyl)ethyl]amino]-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 5-ethyl-2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate Traditional Name: 5-ethyl-2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylic acid methyl ester Formula: C20H26N3O3S+ MolecularWeight: 388.50374

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H25N3O3S/c1-3-16-13-17(20(25)26-2)19(27-16)21-18(24)14-22-9-11-23(12-10-22)15-7-5-4-6-8-15/h4-8,13H,3,9-12,14H2,1-2H3,(H,21,24)/p+1