methyl 3-[4-[(4-cyanophenyl)carbamoyl-(2-hydroxyethyl)amino]-3-methylsulfanyl-phenyl]propanoate

Systemtic Name: methyl 3-[4-[(4-cyanophenyl)carbamoyl-(2-hydroxyethyl)amino]-3-methylsulfanyl-phenyl]propanoate Openeye Name: methyl 3-[4-[(4-cyanophenyl)carbamoyl-(2-hydroxyethyl)amino]-3-methylsulfanyl-phenyl]propanoate CAS Name: 3-[4-[[(4-cyanoanilino)-oxomethyl]-(2-hydroxyethyl)amino]-3-(methylthio)phenyl]propanoic acid methyl ester IUPAC Name: methyl 3-[4-[(4-cyanophenyl)carbamoyl-(2-hydroxyethyl)amino]-3-methylsulfanylphenyl]propanoate Traditional Name: 3-[4-[(4-cyanophenyl)carbamoyl-(2-hydroxyethyl)amino]-3-(methylthio)phenyl]propionic acid methyl ester Formula: C21H23N3O4S MolecularWeight: 413.49002

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCC1=CC(=C(C=C1)N(CCO)C(=O)NC2=CC=C(C=C2)C#N)SC

Isomeric SMILES

COC(=O)CCC1=CC(=C(C=C1)N(CCO)C(=O)NC2=CC=C(C=C2)C#N)SC

InChI

InChI=1S/C21H23N3O4S/c1-28-20(26)10-6-15-5-9-18(19(13-15)29-2)24(11-12-25)21(27)23-17-7-3-16(14-22)4-8-17/h3-5,7-9,13,25H,6,10-12H2,1-2H3,(H,23,27)