ethyl 5-(4-chlorophenyl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanoylamino]thiophene-2-carboxylate

Systemtic Name: ethyl 5-(4-chlorophenyl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanoylamino]thiophene-2-carboxylate Openeye Name: ethyl 5-(4-chlorophenyl)-3-[[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-2-carboxylate CAS Name: 5-(4-chlorophenyl)-3-[[1-oxo-2-[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]ethyl]amino]-2-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-(4-chlorophenyl)-3-[[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-2-carboxylate Traditional Name: 5-(4-chlorophenyl)-3-[[2-[4-(2-pyrimidyl)piperazin-1-ium-1-yl]acetyl]amino]thiophene-2-carboxylic acid ethyl ester Formula: C23H25ClN5O3S+ MolecularWeight: 486.9943

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C=C(S1)C2=CC=C(C=C2)Cl)NC(=O)C[NH+]3CCN(CC3)C4=NC=CC=N4

Isomeric SMILES

CCOC(=O)C1=C(C=C(S1)C2=CC=C(C=C2)Cl)NC(=O)C[NH+]3CCN(CC3)C4=NC=CC=N4

InChI

InChI=1S/C23H24ClN5O3S/c1-2-32-22(31)21-18(14-19(33-21)16-4-6-17(24)7-5-16)27-20(30)15-28-10-12-29(13-11-28)23-25-8-3-9-26-23/h3-9,14H,2,10-13,15H2,1H3,(H,27,30)/p+1