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

Systemtic Name: ethyl 5-propan-2-yl-2-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanoylamino]thiophene-3-carboxylate Openeye Name: ethyl 5-isopropyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate CAS Name: 2-[[1-oxo-2-[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]ethyl]amino]-5-propan-2-yl-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-propan-2-yl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate Traditional Name: 5-isopropyl-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:

CCOC(=O)C1=C(SC(=C1)C(C)C)NC(=O)C[NH+]2CCN(CC2)C3=NC=CC=N3

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1)C(C)C)NC(=O)C[NH+]2CCN(CC2)C3=NC=CC=N3

InChI

InChI=1S/C20H27N5O3S/c1-4-28-19(27)15-12-16(14(2)3)29-18(15)23-17(26)13-24-8-10-25(11-9-24)20-21-6-5-7-22-20/h5-7,12,14H,4,8-11,13H2,1-3H3,(H,23,26)/p+1