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

Systemtic Name: propan-2-yl 2-[2-(2,3-dimethylpyridin-1-ium-1-yl)ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: isopropyl 2-[[2-(2,3-dimethylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[2-(2,3-dimethyl-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-(2,3-dimethylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[[2-(2,3-dimethylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid isopropyl ester Formula: C21H27N2O3S+ MolecularWeight: 387.51568

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C([N+](=CC=C1)CC(=O)NC2=C(C3=C(S2)CCCC3)C(=O)OC(C)C)C

Isomeric SMILES

CC1=C([N+](=CC=C1)CC(=O)NC2=C(C3=C(S2)CCCC3)C(=O)OC(C)C)C

InChI

InChI=1S/C21H26N2O3S/c1-13(2)26-21(25)19-16-9-5-6-10-17(16)27-20(19)22-18(24)12-23-11-7-8-14(3)15(23)4/h7-8,11,13H,5-6,9-10,12H2,1-4H3/p+1