methyl 4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylcarbothioylamino)phenyl]carbonylamino]butanoate

Systemtic Name: methyl 4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylcarbothioylamino)phenyl]carbonylamino]butanoate Openeye Name: methyl 4-methylsulfanyl-2-[[2-phenyl-4-(pyridine-3-carbothioylamino)benzoyl]amino]butanoate CAS Name: 4-(methylthio)-2-[[oxo-[2-phenyl-4-[[3-pyridinyl(sulfanylidene)methyl]amino]phenyl]methyl]amino]butanoic acid methyl ester IUPAC Name: methyl 4-methylsulfanyl-2-[[2-phenyl-4-(pyridine-3-carbothioylamino)benzoyl]amino]butanoate Traditional Name: 4-(methylthio)-2-[[2-phenyl-4-(pyridine-3-carbothioylamino)benzoyl]amino]butyric acid methyl ester Formula: C25H25N3O3S2 MolecularWeight: 479.6143

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CCSC)NC(=O)C1=C(C=C(C=C1)NC(=S)C2=CN=CC=C2)C3=CC=CC=C3

Isomeric SMILES

COC(=O)C(CCSC)NC(=O)C1=C(C=C(C=C1)NC(=S)C2=CN=CC=C2)C3=CC=CC=C3

InChI

InChI=1S/C25H25N3O3S2/c1-31-25(30)22(12-14-33-2)28-23(29)20-11-10-19(15-21(20)17-7-4-3-5-8-17)27-24(32)18-9-6-13-26-16-18/h3-11,13,15-16,22H,12,14H2,1-2H3,(H,27,32)(H,28,29)