methyl 2-[(2S)-1-[(3-chloranyl-1-benzothiophen-2-yl)methyl]-3-oxidanylidene-piperazin-1-ium-2-yl]ethanoate

Systemtic Name: methyl 2-[(2S)-1-[(3-chloranyl-1-benzothiophen-2-yl)methyl]-3-oxidanylidene-piperazin-1-ium-2-yl]ethanoate Openeye Name: methyl 2-[(2S)-1-[(3-chlorobenzothiophen-2-yl)methyl]-3-oxo-piperazin-1-ium-2-yl]acetate CAS Name: 2-[(2S)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-oxo-2-piperazin-1-iumyl]acetic acid methyl ester IUPAC Name: methyl 2-[(2S)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate Traditional Name: 2-[(2S)-1-[(3-chlorobenzothiophen-2-yl)methyl]-3-keto-piperazin-1-ium-2-yl]acetic acid methyl ester Formula: C16H18ClN2O3S+ MolecularWeight: 353.84372

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC1C(=O)NCC[NH+]1CC2=C(C3=CC=CC=C3S2)Cl

Isomeric SMILES

COC(=O)C[C@H]1C(=O)NCC[NH+]1CC2=C(C3=CC=CC=C3S2)Cl

InChI

InChI=1S/C16H17ClN2O3S/c1-22-14(20)8-11-16(21)18-6-7-19(11)9-13-15(17)10-4-2-3-5-12(10)23-13/h2-5,11H,6-9H2,1H3,(H,18,21)/p+1/t11-/m0/s1