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

Systemtic Name: ethyl (6R)-6-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-ium-1-yl)ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: ethyl (6R)-6-methyl-2-[[2-[4-(2-pyridyl)piperazin-1-ium-1-yl]acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: (6R)-6-methyl-2-[[1-oxo-2-[4-(2-pyridinyl)-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-(4-pyridin-2-ylpiperazin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: (6R)-6-methyl-2-[[2-[4-(2-pyridyl)piperazin-1-ium-1-yl]acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester Formula: C23H31N4O3S+ MolecularWeight: 443.58224

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC2=C1CCC(C2)C)NC(=O)C[NH+]3CCN(CC3)C4=CC=CC=N4

Isomeric SMILES

CCOC(=O)C1=C(SC2=C1CC[C@H](C2)C)NC(=O)C[NH+]3CCN(CC3)C4=CC=CC=N4

InChI

InChI=1S/C23H30N4O3S/c1-3-30-23(29)21-17-8-7-16(2)14-18(17)31-22(21)25-20(28)15-26-10-12-27(13-11-26)19-6-4-5-9-24-19/h4-6,9,16H,3,7-8,10-15H2,1-2H3,(H,25,28)/p+1/t16-/m1/s1