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

Systemtic Name: propan-2-yl 2-(2-isoquinolin-2-ium-2-ylethanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: isopropyl 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 propan-2-yl ester IUPAC Name: propan-2-yl 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 isopropyl ester Formula: C23H25N2O3S+ MolecularWeight: 409.5212

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H24N2O3S/c1-15(2)28-23(27)21-18-9-5-6-10-19(18)29-22(21)24-20(26)14-25-12-11-16-7-3-4-8-17(16)13-25/h3-4,7-8,11-13,15H,5-6,9-10,14H2,1-2H3/p+1