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

Systemtic Name: propan-2-yl 2-[2-(3-ethanoylpyridin-1-ium-1-yl)ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: isopropyl 2-[[2-(3-acetylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[2-(3-acetyl-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 2-[[2-(3-acetylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[[2-(3-acetylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid isopropyl ester Formula: C21H25N2O4S+ MolecularWeight: 401.4992

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)OC(=O)C1=C(SC2=C1CCCC2)NC(=O)C[N+]3=CC=CC(=C3)C(=O)C

Isomeric SMILES

CC(C)OC(=O)C1=C(SC2=C1CCCC2)NC(=O)C[N+]3=CC=CC(=C3)C(=O)C

InChI

InChI=1S/C21H24N2O4S/c1-13(2)27-21(26)19-16-8-4-5-9-17(16)28-20(19)22-18(25)12-23-10-6-7-15(11-23)14(3)24/h6-7,10-11,13H,4-5,8-9,12H2,1-3H3/p+1