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

Systemtic Name: ethyl 2-(2-isoquinolin-2-ium-2-ylethanoylamino)-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate Openeye Name: ethyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate CAS Name: 2-[[2-(2-isoquinolin-2-iumyl)-1-oxoethyl]amino]-4-methyl-5-(methylcarbamoyl)-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate Traditional Name: 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylic acid ethyl ester Formula: C21H22N3O4S+ MolecularWeight: 412.48208

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H21N3O4S/c1-4-28-21(27)17-13(2)18(19(26)22-3)29-20(17)23-16(25)12-24-10-9-14-7-5-6-8-15(14)11-24/h5-11H,4,12H2,1-3H3,(H-,22,23,25,26,27)/p+1