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

Systemtic Name: methyl (6S)-2-[2-(3-ethanoylpyridin-1-ium-1-yl)ethanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl (6S)-2-[[2-(3-acetylpyridin-1-ium-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: (6S)-2-[[2-(3-acetyl-1-pyridin-1-iumyl)-1-oxoethyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl (6S)-2-[[2-(3-acetylpyridin-1-ium-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: (6S)-2-[[2-(3-acetylpyridin-1-ium-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C20H23N2O4S+ MolecularWeight: 387.47262

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H22N2O4S/c1-12-6-7-15-16(9-12)27-19(18(15)20(25)26-3)21-17(24)11-22-8-4-5-14(10-22)13(2)23/h4-5,8,10,12H,6-7,9,11H2,1-3H3/p+1/t12-/m0/s1