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

Systemtic Name: propan-2-yl (6S)-6-methyl-2-[2-(3-oxidanylpyridin-1-ium-1-yl)ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: isopropyl (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 propan-2-yl ester IUPAC Name: propan-2-yl (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 isopropyl ester Formula: C20H25N2O4S+ MolecularWeight: 389.4885

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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=CC(=C3)O

Isomeric SMILES

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

InChI

InChI=1S/C20H24N2O4S/c1-12(2)26-20(25)18-15-7-6-13(3)9-16(15)27-19(18)21-17(24)11-22-8-4-5-14(23)10-22/h4-5,8,10,12-13H,6-7,9,11H2,1-3H3,(H-,21,23,24,25)/p+1/t13-/m0/s1