propan-2-yl (6S)-6-methyl-2-[2-(4-methylpyridin-1-ium-1-yl)ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: propan-2-yl (6S)-6-methyl-2-[2-(4-methylpyridin-1-ium-1-yl)ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: isopropyl (6S)-6-methyl-2-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: (6S)-6-methyl-2-[[2-(4-methyl-1-pyridin-1-iumyl)-1-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid propan-2-yl ester IUPAC Name: propan-2-yl (6S)-6-methyl-2-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: (6S)-6-methyl-2-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid isopropyl ester Formula: C21H27N2O3S+ MolecularWeight: 387.51568

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H26N2O3S/c1-13(2)26-21(25)19-16-6-5-15(4)11-17(16)27-20(19)22-18(24)12-23-9-7-14(3)8-10-23/h7-10,13,15H,5-6,11-12H2,1-4H3/p+1/t15-/m0/s1