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

Systemtic Name: methyl (6S)-6-methyl-2-[2-(3-oxidanylpyridin-1-ium-1-yl)ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl (6S)-2-[[2-(3-hydroxypyridin-1-ium-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: (6S)-2-[[2-(3-hydroxy-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-hydroxypyridin-1-ium-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: (6S)-2-[[2-(3-hydroxypyridin-1-ium-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C18H21N2O4S+ MolecularWeight: 361.43534

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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)O

Isomeric SMILES

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

InChI

InChI=1S/C18H20N2O4S/c1-11-5-6-13-14(8-11)25-17(16(13)18(23)24-2)19-15(22)10-20-7-3-4-12(21)9-20/h3-4,7,9,11H,5-6,8,10H2,1-2H3,(H-,19,21,22,23)/p+1/t11-/m0/s1