[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxidanylidene-ethyl] 5-chloranyl-3-methyl-1-benzofuran-2-carboxylate

Systemtic Name: [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxidanylidene-ethyl] 5-chloranyl-3-methyl-1-benzofuran-2-carboxylate Openeye Name: [2-oxo-2-[2-(p-tolylsulfanyl)ethylamino]ethyl] 5-chloro-3-methyl-benzofuran-2-carboxylate CAS Name: 5-chloro-3-methyl-2-benzofurancarboxylic acid [2-[2-[(4-methylphenyl)thio]ethylamino]-2-oxoethyl] ester IUPAC Name: [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate Traditional Name: 5-chloro-3-methyl-coumarilic acid [2-keto-2-[2-(p-tolylthio)ethylamino]ethyl] ester Formula: C21H20ClNO4S MolecularWeight: 417.9058

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCCNC(=O)COC(=O)C2=C(C3=C(O2)C=CC(=C3)Cl)C

Isomeric SMILES

CC1=CC=C(C=C1)SCCNC(=O)COC(=O)C2=C(C3=C(O2)C=CC(=C3)Cl)C

InChI

InChI=1S/C21H20ClNO4S/c1-13-3-6-16(7-4-13)28-10-9-23-19(24)12-26-21(25)20-14(2)17-11-15(22)5-8-18(17)27-20/h3-8,11H,9-10,12H2,1-2H3,(H,23,24)