ethyl 5-methyl-4-phenyl-2-(2-piperidin-1-ium-1-ylethanoylamino)thiophene-3-carboxylate

Systemtic Name: ethyl 5-methyl-4-phenyl-2-(2-piperidin-1-ium-1-ylethanoylamino)thiophene-3-carboxylate Openeye Name: ethyl 5-methyl-4-phenyl-2-[(2-piperidin-1-ium-1-ylacetyl)amino]thiophene-3-carboxylate CAS Name: 5-methyl-2-[[1-oxo-2-(1-piperidin-1-iumyl)ethyl]amino]-4-phenyl-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-methyl-4-phenyl-2-[(2-piperidin-1-ium-1-ylacetyl)amino]thiophene-3-carboxylate Traditional Name: 5-methyl-4-phenyl-2-[(2-piperidin-1-ium-1-ylacetyl)amino]thiophene-3-carboxylic acid ethyl ester Formula: C21H27N2O3S+ MolecularWeight: 387.51568

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)C)NC(=O)C[NH+]3CCCCC3

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)C)NC(=O)C[NH+]3CCCCC3

InChI

InChI=1S/C21H26N2O3S/c1-3-26-21(25)19-18(16-10-6-4-7-11-16)15(2)27-20(19)22-17(24)14-23-12-8-5-9-13-23/h4,6-7,10-11H,3,5,8-9,12-14H2,1-2H3,(H,22,24)/p+1