diethyl 2-acetamido-2-[(4-thiophen-2-ylcarbonylpiperazin-1-ium-1-yl)methyl]propanedioate

Systemtic Name: diethyl 2-acetamido-2-[(4-thiophen-2-ylcarbonylpiperazin-1-ium-1-yl)methyl]propanedioate Openeye Name: diethyl 2-acetamido-2-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]propanedioate CAS Name: 2-acetamido-2-[[4-[oxo(thiophen-2-yl)methyl]-1-piperazin-1-iumyl]methyl]propanedioic acid diethyl ester IUPAC Name: diethyl 2-acetamido-2-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]propanedioate Traditional Name: 2-acetamido-2-[[4-(2-thenoyl)piperazin-1-ium-1-yl]methyl]malonic acid diethyl ester Formula: C19H28N3O6S+ MolecularWeight: 426.50712

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(C[NH+]1CCN(CC1)C(=O)C2=CC=CS2)(C(=O)OCC)NC(=O)C

Isomeric SMILES

CCOC(=O)C(C[NH+]1CCN(CC1)C(=O)C2=CC=CS2)(C(=O)OCC)NC(=O)C

InChI

InChI=1S/C19H27N3O6S/c1-4-27-17(25)19(20-14(3)23,18(26)28-5-2)13-21-8-10-22(11-9-21)16(24)15-7-6-12-29-15/h6-7,12H,4-5,8-11,13H2,1-3H3,(H,20,23)/p+1