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

Systemtic Name: ethyl 5-ethyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanoylamino]thiophene-3-carboxylate Openeye Name: ethyl 5-ethyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate CAS Name: 5-ethyl-2-[[1-oxo-2-[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]ethyl]amino]-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-ethyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate Traditional Name: 5-ethyl-2-[[2-[4-(2-pyrimidyl)piperazin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxylic acid ethyl ester Formula: C19H26N5O3S+ MolecularWeight: 404.50644

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H25N5O3S/c1-3-14-12-15(18(26)27-4-2)17(28-14)22-16(25)13-23-8-10-24(11-9-23)19-20-6-5-7-21-19/h5-7,12H,3-4,8-11,13H2,1-2H3,(H,22,25)/p+1