methyl 2-(2-piperidin-1-ium-1-ylethanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: methyl 2-(2-piperidin-1-ium-1-ylethanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-[(2-piperidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[1-oxo-2-(1-piperidin-1-iumyl)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[(2-piperidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[(2-piperidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C17H25N2O3S+ MolecularWeight: 337.457

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC2=C1CCCC2)NC(=O)C[NH+]3CCCCC3

Isomeric SMILES

COC(=O)C1=C(SC2=C1CCCC2)NC(=O)C[NH+]3CCCCC3

InChI

InChI=1S/C17H24N2O3S/c1-22-17(21)15-12-7-3-4-8-13(12)23-16(15)18-14(20)11-19-9-5-2-6-10-19/h2-11H2,1H3,(H,18,20)/p+1