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

Systemtic Name: methyl (6S)-2-(2-isoquinolin-2-ium-2-ylethanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl (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 methyl ester IUPAC Name: methyl (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 methyl ester Formula: C22H23N2O3S+ MolecularWeight: 395.49462

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H22N2O3S/c1-14-7-8-17-18(11-14)28-21(20(17)22(26)27-2)23-19(25)13-24-10-9-15-5-3-4-6-16(15)12-24/h3-6,9-10,12,14H,7-8,11,13H2,1-2H3/p+1/t14-/m0/s1