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

Systemtic Name: ethyl 5-aminocarbonyl-2-(2-isoquinolin-2-ium-2-ylethanoylamino)-4-methyl-thiophene-3-carboxylate Openeye Name: ethyl 5-carbamoyl-2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4-methyl-thiophene-3-carboxylate CAS Name: 5-carbamoyl-2-[[2-(2-isoquinolin-2-iumyl)-1-oxoethyl]amino]-4-methyl-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-carbamoyl-2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4-methylthiophene-3-carboxylate Traditional Name: 5-carbamoyl-2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4-methyl-thiophene-3-carboxylic acid ethyl ester Formula: C20H20N3O4S+ MolecularWeight: 398.4555

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H19N3O4S/c1-3-27-20(26)16-12(2)17(18(21)25)28-19(16)22-15(24)11-23-9-8-13-6-4-5-7-14(13)10-23/h4-10H,3,11H2,1-2H3,(H2-,21,22,24,25,26)/p+1