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

Systemtic Name: methyl 2-(2-isoquinolin-2-ium-2-ylethanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[2-(2-isoquinolin-2-iumyl)-1-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C21H21N2O3S+ MolecularWeight: 381.46804

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC2=C1CCCC2)NC(=O)C[N+]3=CC4=CC=CC=C4C=C3

Isomeric SMILES

COC(=O)C1=C(SC2=C1CCCC2)NC(=O)C[N+]3=CC4=CC=CC=C4C=C3

InChI

InChI=1S/C21H20N2O3S/c1-26-21(25)19-16-8-4-5-9-17(16)27-20(19)22-18(24)13-23-11-10-14-6-2-3-7-15(14)12-23/h2-3,6-7,10-12H,4-5,8-9,13H2,1H3/p+1