ethyl 4-chloranyl-6-(dimethylaminomethyl)-5-oxidanyl-2-(phenylmethylsulfanyl)-1-benzofuran-3-carboxylate

Systemtic Name: ethyl 4-chloranyl-6-(dimethylaminomethyl)-5-oxidanyl-2-(phenylmethylsulfanyl)-1-benzofuran-3-carboxylate Openeye Name: ethyl 2-benzylsulfanyl-4-chloro-6-(dimethylaminomethyl)-5-hydroxy-benzofuran-3-carboxylate CAS Name: 4-chloro-6-(dimethylaminomethyl)-5-hydroxy-2-(phenylmethylthio)-3-benzofurancarboxylic acid ethyl ester IUPAC Name: ethyl 2-benzylsulfanyl-4-chloro-6-(dimethylaminomethyl)-5-hydroxy-1-benzofuran-3-carboxylate Traditional Name: 2-(benzylthio)-4-chloro-6-(dimethylaminomethyl)-5-hydroxy-benzofuran-3-carboxylic acid ethyl ester Formula: C21H22ClNO4S MolecularWeight: 419.92168

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(OC2=C1C(=C(C(=C2)CN(C)C)O)Cl)SCC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)C1=C(OC2=C1C(=C(C(=C2)CN(C)C)O)Cl)SCC3=CC=CC=C3

InChI

InChI=1S/C21H22ClNO4S/c1-4-26-20(25)17-16-15(10-14(11-23(2)3)19(24)18(16)22)27-21(17)28-12-13-8-6-5-7-9-13/h5-10,24H,4,11-12H2,1-3H3