methyl 4-[[2-[(2S)-3-oxidanylidene-1-(thiophen-2-ylmethyl)piperazin-1-ium-2-yl]ethanoylamino]methyl]benzoate

Systemtic Name: methyl 4-[[2-[(2S)-3-oxidanylidene-1-(thiophen-2-ylmethyl)piperazin-1-ium-2-yl]ethanoylamino]methyl]benzoate Openeye Name: methyl 4-[[[2-[(2S)-3-oxo-1-(2-thienylmethyl)piperazin-1-ium-2-yl]acetyl]amino]methyl]benzoate CAS Name: 4-[[[1-oxo-2-[(2S)-3-oxo-1-(thiophen-2-ylmethyl)-2-piperazin-1-iumyl]ethyl]amino]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[[2-[(2S)-3-oxo-1-(thiophen-2-ylmethyl)piperazin-1-ium-2-yl]acetyl]amino]methyl]benzoate Traditional Name: 4-[[[2-[(2S)-3-keto-1-(2-thenyl)piperazin-1-ium-2-yl]acetyl]amino]methyl]benzoic acid methyl ester Formula: C20H24N3O4S+ MolecularWeight: 402.48726

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CNC(=O)CC2C(=O)NCC[NH+]2CC3=CC=CS3

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CNC(=O)C[C@H]2C(=O)NCC[NH+]2CC3=CC=CS3

InChI

InChI=1S/C20H23N3O4S/c1-27-20(26)15-6-4-14(5-7-15)12-22-18(24)11-17-19(25)21-8-9-23(17)13-16-3-2-10-28-16/h2-7,10,17H,8-9,11-13H2,1H3,(H,21,25)(H,22,24)/p+1/t17-/m0/s1