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

Systemtic Name: propan-2-yl (6S)-2-[2-(3-ethanoylpyridin-1-ium-1-yl)ethanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: isopropyl (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 propan-2-yl ester IUPAC Name: propan-2-yl (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 isopropyl ester Formula: C22H27N2O4S+ MolecularWeight: 415.52578

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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)C(=O)C

Isomeric SMILES

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

InChI

InChI=1S/C22H26N2O4S/c1-13(2)28-22(27)20-17-8-7-14(3)10-18(17)29-21(20)23-19(26)12-24-9-5-6-16(11-24)15(4)25/h5-6,9,11,13-14H,7-8,10,12H2,1-4H3/p+1/t14-/m0/s1