O5-ethyl O2,O3-dimethyl 2-isoquinolin-1-yl-4-methylsulfanyl-3H-thiophene-2,3,5-tricarboxylate

Systemtic Name: O5-ethyl O2,O3-dimethyl 2-isoquinolin-1-yl-4-methylsulfanyl-3H-thiophene-2,3,5-tricarboxylate Openeye Name: O5-ethyl O2,O3-dimethyl 2-(1-isoquinolyl)-4-methylsulfanyl-3H-thiophene-2,3,5-tricarboxylate CAS Name: 2-(1-isoquinolinyl)-4-(methylthio)-3H-thiophene-2,3,5-tricarboxylic acid O5-ethyl ester O2,O3-dimethyl ester IUPAC Name: 5-O-ethyl 2-O,3-O-dimethyl 2-isoquinolin-1-yl-4-methylsulfanyl-3H-thiophene-2,3,5-tricarboxylate Traditional Name: 2-(1-isoquinolyl)-4-(methylthio)-3H-thiophene-2,3,5-tricarboxylic acid O5-ethyl ester O2,O3-dimethyl ester Formula: C21H21NO6S2 MolecularWeight: 447.52454

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C(C(S1)(C2=NC=CC3=CC=CC=C32)C(=O)OC)C(=O)OC)SC

Isomeric SMILES

CCOC(=O)C1=C(C(C(S1)(C2=NC=CC3=CC=CC=C32)C(=O)OC)C(=O)OC)SC

InChI

InChI=1S/C21H21NO6S2/c1-5-28-19(24)16-15(29-4)14(18(23)26-2)21(30-16,20(25)27-3)17-13-9-7-6-8-12(13)10-11-22-17/h6-11,14H,5H2,1-4H3