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

Systemtic Name: ethyl 5-ethyl-4-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanoylamino]thiophene-3-carboxylate Openeye Name: ethyl 5-ethyl-4-methyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate CAS Name: 5-ethyl-4-methyl-2-[[1-oxo-2-[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]ethyl]amino]-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-ethyl-4-methyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate Traditional Name: 5-ethyl-4-methyl-2-[[2-[4-(2-pyrimidyl)piperazin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxylic acid ethyl ester Formula: C20H28N5O3S+ MolecularWeight: 418.53302

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C(=C(S1)NC(=O)C[NH+]2CCN(CC2)C3=NC=CC=N3)C(=O)OCC)C

Isomeric SMILES

CCC1=C(C(=C(S1)NC(=O)C[NH+]2CCN(CC2)C3=NC=CC=N3)C(=O)OCC)C

InChI

InChI=1S/C20H27N5O3S/c1-4-15-14(3)17(19(27)28-5-2)18(29-15)23-16(26)13-24-9-11-25(12-10-24)20-21-7-6-8-22-20/h6-8H,4-5,9-13H2,1-3H3,(H,23,26)/p+1