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

Systemtic Name: propan-2-yl (6S)-2-(2-isoquinolin-2-ium-2-ylethanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: isopropyl (6S)-2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: (6S)-2-[[2-(2-isoquinolin-2-iumyl)-1-oxoethyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid propan-2-yl ester IUPAC Name: propan-2-yl (6S)-2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: (6S)-2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid isopropyl ester Formula: C24H27N2O3S+ MolecularWeight: 423.54778

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC2=C(C1)SC(=C2C(=O)OC(C)C)NC(=O)C[N+]3=CC4=CC=CC=C4C=C3

Isomeric SMILES

C[C@H]1CCC2=C(C1)SC(=C2C(=O)OC(C)C)NC(=O)C[N+]3=CC4=CC=CC=C4C=C3

InChI

InChI=1S/C24H26N2O3S/c1-15(2)29-24(28)22-19-9-8-16(3)12-20(19)30-23(22)25-21(27)14-26-11-10-17-6-4-5-7-18(17)13-26/h4-7,10-11,13,15-16H,8-9,12,14H2,1-3H3/p+1/t16-/m0/s1