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

Systemtic Name: ethyl 4-(2-methylpropyl)-2-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanoylamino]thiophene-3-carboxylate Openeye Name: ethyl 4-isobutyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate CAS Name: 4-(2-methylpropyl)-2-[[1-oxo-2-[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]ethyl]amino]-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 4-(2-methylpropyl)-2-[[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate Traditional Name: 4-isobutyl-2-[[2-[4-(2-pyrimidyl)piperazin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxylic acid ethyl ester Formula: C21H30N5O3S+ MolecularWeight: 432.5596

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC=C1CC(C)C)NC(=O)C[NH+]2CCN(CC2)C3=NC=CC=N3

Isomeric SMILES

CCOC(=O)C1=C(SC=C1CC(C)C)NC(=O)C[NH+]2CCN(CC2)C3=NC=CC=N3

InChI

InChI=1S/C21H29N5O3S/c1-4-29-20(28)18-16(12-15(2)3)14-30-19(18)24-17(27)13-25-8-10-26(11-9-25)21-22-6-5-7-23-21/h5-7,14-15H,4,8-13H2,1-3H3,(H,24,27)/p+1