ethyl 4-(4-methylphenyl)-2-(3-morpholin-4-ium-4-ylpropanoylamino)thiophene-3-carboxylate

Systemtic Name: ethyl 4-(4-methylphenyl)-2-(3-morpholin-4-ium-4-ylpropanoylamino)thiophene-3-carboxylate Openeye Name: ethyl 2-(3-morpholin-4-ium-4-ylpropanoylamino)-4-(p-tolyl)thiophene-3-carboxylate CAS Name: 4-(4-methylphenyl)-2-[[3-(4-morpholin-4-iumyl)-1-oxopropyl]amino]-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 4-(4-methylphenyl)-2-(3-morpholin-4-ium-4-ylpropanoylamino)thiophene-3-carboxylate Traditional Name: 2-(3-morpholin-4-ium-4-ylpropanoylamino)-4-(p-tolyl)thiophene-3-carboxylic acid ethyl ester Formula: C21H27N2O4S+ MolecularWeight: 403.51508

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC=C1C2=CC=C(C=C2)C)NC(=O)CC[NH+]3CCOCC3

Isomeric SMILES

CCOC(=O)C1=C(SC=C1C2=CC=C(C=C2)C)NC(=O)CC[NH+]3CCOCC3

InChI

InChI=1S/C21H26N2O4S/c1-3-27-21(25)19-17(16-6-4-15(2)5-7-16)14-28-20(19)22-18(24)8-9-23-10-12-26-13-11-23/h4-7,14H,3,8-13H2,1-2H3,(H,22,24)/p+1