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

Systemtic Name: propan-2-yl 2-[2-(4-ethylpyridin-1-ium-1-yl)ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: isopropyl 2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[2-(4-ethyl-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-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[[2-(4-ethylpyridin-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:

CCC1=CC=[N+](C=C1)CC(=O)NC2=C(C3=C(S2)CCCC3)C(=O)OC(C)C

Isomeric SMILES

CCC1=CC=[N+](C=C1)CC(=O)NC2=C(C3=C(S2)CCCC3)C(=O)OC(C)C

InChI

InChI=1S/C21H26N2O3S/c1-4-15-9-11-23(12-10-15)13-18(24)22-20-19(21(25)26-14(2)3)16-7-5-6-8-17(16)27-20/h9-12,14H,4-8,13H2,1-3H3/p+1