methyl 2-[2-(3-oxidanylidenepiperazin-1-ium-2-yl)ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: methyl 2-[2-(3-oxidanylidenepiperazin-1-ium-2-yl)ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-[[2-(3-oxopiperazin-1-ium-2-yl)acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[1-oxo-2-(3-oxo-2-piperazin-1-iumyl)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[[2-(3-oxopiperazin-1-ium-2-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[[2-(3-ketopiperazin-1-ium-2-yl)acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C16H22N3O4S+ MolecularWeight: 352.42858

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC2=C1CCCC2)NC(=O)CC3C(=O)NCC[NH2+]3

Isomeric SMILES

COC(=O)C1=C(SC2=C1CCCC2)NC(=O)CC3C(=O)NCC[NH2+]3

InChI

InChI=1S/C16H21N3O4S/c1-23-16(22)13-9-4-2-3-5-11(9)24-15(13)19-12(20)8-10-14(21)18-7-6-17-10/h10,17H,2-8H2,1H3,(H,18,21)(H,19,20)/p+1