ethyl 5-ethanoyl-4-methyl-2-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanoylamino]thiophene-3-carboxylate

Systemtic Name: ethyl 5-ethanoyl-4-methyl-2-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanoylamino]thiophene-3-carboxylate Openeye Name: ethyl 5-acetyl-4-methyl-2-[[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]thiophene-3-carboxylate CAS Name: 5-acetyl-4-methyl-2-[[1-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]amino]-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-acetyl-4-methyl-2-[[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]thiophene-3-carboxylate Traditional Name: 5-acetyl-4-methyl-2-[[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]thiophene-3-carboxylic acid ethyl ester Formula: C21H25N2O4S+ MolecularWeight: 401.4992

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1C)C(=O)C)NC(=O)C[NH+]2CCC3=CC=CC=C3C2

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1C)C(=O)C)NC(=O)C[NH+]2CCC3=CC=CC=C3C2

InChI

InChI=1S/C21H24N2O4S/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/h5-8H,4,9-12H2,1-3H3,(H,22,25)/p+1