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

Systemtic Name: ethyl 5-aminocarbonyl-4-methyl-2-[2-(4-phenylpiperazin-1-ium-1-yl)ethanoylamino]thiophene-3-carboxylate Openeye Name: ethyl 5-carbamoyl-4-methyl-2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate CAS Name: 5-carbamoyl-4-methyl-2-[[1-oxo-2-(4-phenyl-1-piperazin-1-iumyl)ethyl]amino]-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-carbamoyl-4-methyl-2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate Traditional Name: 5-carbamoyl-4-methyl-2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylic acid ethyl ester Formula: C21H27N4O4S+ MolecularWeight: 431.52848

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H26N4O4S/c1-3-29-21(28)17-14(2)18(19(22)27)30-20(17)23-16(26)13-24-9-11-25(12-10-24)15-7-5-4-6-8-15/h4-8H,3,9-13H2,1-2H3,(H2,22,27)(H,23,26)/p+1