[2-[4-(3-methylbutanoylamino)phenyl]-2-oxidanylidene-ethyl] 2-chloranyl-5-methylsulfanyl-benzoate

Systemtic Name: [2-[4-(3-methylbutanoylamino)phenyl]-2-oxidanylidene-ethyl] 2-chloranyl-5-methylsulfanyl-benzoate Openeye Name: [2-[4-(3-methylbutanoylamino)phenyl]-2-oxo-ethyl] 2-chloro-5-methylsulfanyl-benzoate CAS Name: 2-chloro-5-(methylthio)benzoic acid [2-[4-[(3-methyl-1-oxobutyl)amino]phenyl]-2-oxoethyl] ester IUPAC Name: [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate Traditional Name: 2-chloro-5-(methylthio)benzoic acid [2-[4-(isovalerylamino)phenyl]-2-keto-ethyl] ester Formula: C21H22ClNO4S MolecularWeight: 419.92168

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)NC1=CC=C(C=C1)C(=O)COC(=O)C2=C(C=CC(=C2)SC)Cl

Isomeric SMILES

CC(C)CC(=O)NC1=CC=C(C=C1)C(=O)COC(=O)C2=C(C=CC(=C2)SC)Cl

InChI

InChI=1S/C21H22ClNO4S/c1-13(2)10-20(25)23-15-6-4-14(5-7-15)19(24)12-27-21(26)17-11-16(28-3)8-9-18(17)22/h4-9,11,13H,10,12H2,1-3H3,(H,23,25)