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

Systemtic Name: propan-2-yl 2-[2-(3-aminocarbonylpyridin-1-ium-1-yl)ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: isopropyl 2-[[2-(3-carbamoylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[2-(3-carbamoyl-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-carbamoylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[[2-(3-carbamoylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid isopropyl ester Formula: C20H24N3O4S+ MolecularWeight: 402.48726

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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)N

Isomeric SMILES

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

InChI

InChI=1S/C20H23N3O4S/c1-12(2)27-20(26)17-14-7-3-4-8-15(14)28-19(17)22-16(24)11-23-9-5-6-13(10-23)18(21)25/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3,(H2-,21,22,24,25,26)/p+1