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

Systemtic Name: ethyl (6R)-6-methyl-2-[2-(3-oxidanylidenepiperazin-1-ium-1-yl)ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: ethyl (6R)-6-methyl-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: (6R)-6-methyl-2-[[1-oxo-2-(3-oxo-1-piperazin-1-iumyl)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl ester IUPAC Name: ethyl (6R)-6-methyl-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: (6R)-2-[[2-(3-ketopiperazin-1-ium-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester Formula: C18H26N3O4S+ MolecularWeight: 380.48174

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC2=C1CCC(C2)C)NC(=O)C[NH+]3CCNC(=O)C3

Isomeric SMILES

CCOC(=O)C1=C(SC2=C1CC[C@H](C2)C)NC(=O)C[NH+]3CCNC(=O)C3

InChI

InChI=1S/C18H25N3O4S/c1-3-25-18(24)16-12-5-4-11(2)8-13(12)26-17(16)20-15(23)10-21-7-6-19-14(22)9-21/h11H,3-10H2,1-2H3,(H,19,22)(H,20,23)/p+1/t11-/m1/s1