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

Systemtic Name: ethyl 2-[2-(azepan-1-ium-1-yl)ethanoylamino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate Openeye Name: ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate CAS Name: 2-[[2-(1-azepan-1-iumyl)-1-oxoethyl]amino]-4-(3,4-dimethoxyphenyl)-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate Traditional Name: 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylic acid ethyl ester Formula: C23H31N2O5S+ MolecularWeight: 447.56764

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC=C1C2=CC(=C(C=C2)OC)OC)NC(=O)C[NH+]3CCCCCC3

Isomeric SMILES

CCOC(=O)C1=C(SC=C1C2=CC(=C(C=C2)OC)OC)NC(=O)C[NH+]3CCCCCC3

InChI

InChI=1S/C23H30N2O5S/c1-4-30-23(27)21-17(16-9-10-18(28-2)19(13-16)29-3)15-31-22(21)24-20(26)14-25-11-7-5-6-8-12-25/h9-10,13,15H,4-8,11-12,14H2,1-3H3,(H,24,26)/p+1