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

Systemtic Name: methyl 2-[2-(4-phenylpiperazin-1-ium-1-yl)ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 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 2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C22H28N3O3S+ MolecularWeight: 414.54102

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC2=C1CCCC2)NC(=O)C[NH+]3CCN(CC3)C4=CC=CC=C4

Isomeric SMILES

COC(=O)C1=C(SC2=C1CCCC2)NC(=O)C[NH+]3CCN(CC3)C4=CC=CC=C4

InChI

InChI=1S/C22H27N3O3S/c1-28-22(27)20-17-9-5-6-10-18(17)29-21(20)23-19(26)15-24-11-13-25(14-12-24)16-7-3-2-4-8-16/h2-4,7-8H,5-6,9-15H2,1H3,(H,23,26)/p+1