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

Systemtic Name: methyl (6R)-6-methyl-2-[2-(4-phenylpiperazin-1-ium-1-yl)ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl (6R)-6-methyl-2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: (6R)-6-methyl-2-[[1-oxo-2-(4-phenyl-1-piperazin-1-iumyl)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl (6R)-6-methyl-2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: (6R)-6-methyl-2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C23H30N3O3S+ MolecularWeight: 428.5676

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC2=C(C1)SC(=C2C(=O)OC)NC(=O)C[NH+]3CCN(CC3)C4=CC=CC=C4

Isomeric SMILES

C[C@@H]1CCC2=C(C1)SC(=C2C(=O)OC)NC(=O)C[NH+]3CCN(CC3)C4=CC=CC=C4

InChI

InChI=1S/C23H29N3O3S/c1-16-8-9-18-19(14-16)30-22(21(18)23(28)29-2)24-20(27)15-25-10-12-26(13-11-25)17-6-4-3-5-7-17/h3-7,16H,8-15H2,1-2H3,(H,24,27)/p+1/t16-/m1/s1