ethyl 2-[3-(azepan-1-ium-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: ethyl 2-[3-(azepan-1-ium-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: ethyl 2-[3-(azepan-1-ium-1-yl)propanoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[3-(1-azepan-1-iumyl)-1-oxopropyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl ester IUPAC Name: ethyl 2-[3-(azepan-1-ium-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[3-(azepan-1-ium-1-yl)propanoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester Formula: C20H31N2O3S+ MolecularWeight: 379.53674

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)CC[NH+]3CCCCCC3

Isomeric SMILES

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)CC[NH+]3CCCCCC3

InChI

InChI=1S/C20H30N2O3S/c1-2-25-20(24)18-15-9-5-6-10-16(15)26-19(18)21-17(23)11-14-22-12-7-3-4-8-13-22/h2-14H2,1H3,(H,21,23)/p+1