ethyl 5-ethanoyl-2-(2-isoquinolin-2-ium-2-ylethanoylamino)-4-methyl-thiophene-3-carboxylate

Systemtic Name: ethyl 5-ethanoyl-2-(2-isoquinolin-2-ium-2-ylethanoylamino)-4-methyl-thiophene-3-carboxylate Openeye Name: ethyl 5-acetyl-2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4-methyl-thiophene-3-carboxylate CAS Name: 5-acetyl-2-[[2-(2-isoquinolin-2-iumyl)-1-oxoethyl]amino]-4-methyl-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-acetyl-2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4-methylthiophene-3-carboxylate Traditional Name: 5-acetyl-2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4-methyl-thiophene-3-carboxylic acid ethyl ester Formula: C21H21N2O4S+ MolecularWeight: 397.46744

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1C)C(=O)C)NC(=O)C[N+]2=CC3=CC=CC=C3C=C2

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1C)C(=O)C)NC(=O)C[N+]2=CC3=CC=CC=C3C=C2

InChI

InChI=1S/C21H20N2O4S/c1-4-27-21(26)18-13(2)19(14(3)24)28-20(18)22-17(25)12-23-10-9-15-7-5-6-8-16(15)11-23/h5-11H,4,12H2,1-3H3/p+1