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

Systemtic Name: ethyl 3-[2-(4-ethanoylpiperazin-1-ium-1-yl)ethanoylamino]-5-phenyl-thiophene-2-carboxylate Openeye Name: ethyl 3-[[2-(4-acetylpiperazin-1-ium-1-yl)acetyl]amino]-5-phenyl-thiophene-2-carboxylate CAS Name: 3-[[2-(4-acetyl-1-piperazin-1-iumyl)-1-oxoethyl]amino]-5-phenyl-2-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 3-[[2-(4-acetylpiperazin-1-ium-1-yl)acetyl]amino]-5-phenylthiophene-2-carboxylate Traditional Name: 3-[[2-(4-acetylpiperazin-1-ium-1-yl)acetyl]amino]-5-phenyl-thiophene-2-carboxylic acid ethyl ester Formula: C21H26N3O4S+ MolecularWeight: 416.51384

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C=C(S1)C2=CC=CC=C2)NC(=O)C[NH+]3CCN(CC3)C(=O)C

Isomeric SMILES

CCOC(=O)C1=C(C=C(S1)C2=CC=CC=C2)NC(=O)C[NH+]3CCN(CC3)C(=O)C

InChI

InChI=1S/C21H25N3O4S/c1-3-28-21(27)20-17(13-18(29-20)16-7-5-4-6-8-16)22-19(26)14-23-9-11-24(12-10-23)15(2)25/h4-8,13H,3,9-12,14H2,1-2H3,(H,22,26)/p+1