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

Systemtic Name: methyl (6S)-6-methyl-2-[2-(3-oxidanylidenepiperazin-1-ium-1-yl)ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl (6S)-6-methyl-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: (6S)-6-methyl-2-[[1-oxo-2-(3-oxo-1-piperazin-1-iumyl)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl (6S)-6-methyl-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: (6S)-2-[[2-(3-ketopiperazin-1-ium-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C17H24N3O4S+ MolecularWeight: 366.45516

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC2=C(C1)SC(=C2C(=O)OC)NC(=O)C[NH+]3CCNC(=O)C3

Isomeric SMILES

C[C@H]1CCC2=C(C1)SC(=C2C(=O)OC)NC(=O)C[NH+]3CCNC(=O)C3

InChI

InChI=1S/C17H23N3O4S/c1-10-3-4-11-12(7-10)25-16(15(11)17(23)24-2)19-14(22)9-20-6-5-18-13(21)8-20/h10H,3-9H2,1-2H3,(H,18,21)(H,19,22)/p+1/t10-/m0/s1