[2-(3-acetamido-4-methylsulfanyl-phenyl)-2-oxidanylidene-ethyl] 3,4-dihydro-2H-chromene-3-carboxylate

Systemtic Name: [2-(3-acetamido-4-methylsulfanyl-phenyl)-2-oxidanylidene-ethyl] 3,4-dihydro-2H-chromene-3-carboxylate Openeye Name: [2-(3-acetamido-4-methylsulfanyl-phenyl)-2-oxo-ethyl] chromane-3-carboxylate CAS Name: 3,4-dihydro-2H-1-benzopyran-3-carboxylic acid [2-[3-acetamido-4-(methylthio)phenyl]-2-oxoethyl] ester IUPAC Name: [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate Traditional Name: chroman-3-carboxylic acid [2-[3-acetamido-4-(methylthio)phenyl]-2-keto-ethyl] ester Formula: C21H21NO5S MolecularWeight: 399.46014

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=C(C=CC(=C1)C(=O)COC(=O)C2CC3=CC=CC=C3OC2)SC

Isomeric SMILES

CC(=O)NC1=C(C=CC(=C1)C(=O)COC(=O)C2CC3=CC=CC=C3OC2)SC

InChI

InChI=1S/C21H21NO5S/c1-13(23)22-17-10-14(7-8-20(17)28-2)18(24)12-27-21(25)16-9-15-5-3-4-6-19(15)26-11-16/h3-8,10,16H,9,11-12H2,1-2H3,(H,22,23)