[(2S)-1-oxidanylidene-1-[4-(phenylmethyl)piperazin-4-ium-1-yl]propan-2-yl] 2-acetamido-4,5-dimethyl-thiophene-3-carboxylate

Systemtic Name: [(2S)-1-oxidanylidene-1-[4-(phenylmethyl)piperazin-4-ium-1-yl]propan-2-yl] 2-acetamido-4,5-dimethyl-thiophene-3-carboxylate Openeye Name: [(1S)-2-(4-benzylpiperazin-4-ium-1-yl)-1-methyl-2-oxo-ethyl] 2-acetamido-4,5-dimethyl-thiophene-3-carboxylate CAS Name: 2-acetamido-4,5-dimethyl-3-thiophenecarboxylic acid [(2S)-1-oxo-1-[4-(phenylmethyl)-1-piperazin-4-iumyl]propan-2-yl] ester IUPAC Name: [(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate Traditional Name: 2-acetamido-4,5-dimethyl-thiophene-3-carboxylic acid [(1S)-2-(4-benzylpiperazin-4-ium-1-yl)-2-keto-1-methyl-ethyl] ester Formula: C23H30N3O4S+ MolecularWeight: 444.567

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC(=C1C(=O)OC(C)C(=O)N2CC[NH+](CC2)CC3=CC=CC=C3)NC(=O)C)C

Isomeric SMILES

CC1=C(SC(=C1C(=O)O[C@@H](C)C(=O)N2CC[NH+](CC2)CC3=CC=CC=C3)NC(=O)C)C

InChI

InChI=1S/C23H29N3O4S/c1-15-17(3)31-21(24-18(4)27)20(15)23(29)30-16(2)22(28)26-12-10-25(11-13-26)14-19-8-6-5-7-9-19/h5-9,16H,10-14H2,1-4H3,(H,24,27)/p+1/t16-/m0/s1