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

Systemtic Name: ethyl 2-[2-(azepan-1-ium-1-yl)ethanoylamino]-4-(2-chlorophenyl)thiophene-3-carboxylate Openeye Name: ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-(2-chlorophenyl)thiophene-3-carboxylate CAS Name: 2-[[2-(1-azepan-1-iumyl)-1-oxoethyl]amino]-4-(2-chlorophenyl)-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-(2-chlorophenyl)thiophene-3-carboxylate Traditional Name: 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-(2-chlorophenyl)thiophene-3-carboxylic acid ethyl ester Formula: C21H26ClN2O3S+ MolecularWeight: 421.96074

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC=C1C2=CC=CC=C2Cl)NC(=O)C[NH+]3CCCCCC3

Isomeric SMILES

CCOC(=O)C1=C(SC=C1C2=CC=CC=C2Cl)NC(=O)C[NH+]3CCCCCC3

InChI

InChI=1S/C21H25ClN2O3S/c1-2-27-21(26)19-16(15-9-5-6-10-17(15)22)14-28-20(19)23-18(25)13-24-11-7-3-4-8-12-24/h5-6,9-10,14H,2-4,7-8,11-13H2,1H3,(H,23,25)/p+1