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

Systemtic Name: ethyl 5-phenyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanoylamino]thiophene-2-carboxylate Openeye Name: ethyl 5-phenyl-3-[[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-2-carboxylate CAS Name: 3-[[1-oxo-2-[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]ethyl]amino]-5-phenyl-2-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-phenyl-3-[[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-2-carboxylate Traditional Name: 5-phenyl-3-[[2-[4-(2-pyrimidyl)piperazin-1-ium-1-yl]acetyl]amino]thiophene-2-carboxylic acid ethyl ester Formula: C23H26N5O3S+ MolecularWeight: 452.54924

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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)C4=NC=CC=N4

Isomeric SMILES

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

InChI

InChI=1S/C23H25N5O3S/c1-2-31-22(30)21-18(15-19(32-21)17-7-4-3-5-8-17)26-20(29)16-27-11-13-28(14-12-27)23-24-9-6-10-25-23/h3-10,15H,2,11-14,16H2,1H3,(H,26,29)/p+1