ethyl 2-[2-(azepan-1-ium-1-yl)ethanoylamino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate

Systemtic Name: ethyl 2-[2-(azepan-1-ium-1-yl)ethanoylamino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate Openeye Name: ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-(5-methyl-2-furyl)thiophene-3-carboxylate CAS Name: 2-[[2-(1-azepan-1-iumyl)-1-oxoethyl]amino]-4-(5-methyl-2-furanyl)-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate Traditional Name: 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-(5-methyl-2-furyl)thiophene-3-carboxylic acid ethyl ester Formula: C20H27N2O4S+ MolecularWeight: 391.50438

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC=C1C2=CC=C(O2)C)NC(=O)C[NH+]3CCCCCC3

Isomeric SMILES

CCOC(=O)C1=C(SC=C1C2=CC=C(O2)C)NC(=O)C[NH+]3CCCCCC3

InChI

InChI=1S/C20H26N2O4S/c1-3-25-20(24)18-15(16-9-8-14(2)26-16)13-27-19(18)21-17(23)12-22-10-6-4-5-7-11-22/h8-9,13H,3-7,10-12H2,1-2H3,(H,21,23)/p+1