4-[4-cyano-3-[3-(ethylamino)-2-(4-methylsulfanylphenyl)-3-oxidanyl-pentan-2-yl]oxy-phenyl]benzoic acid

Systemtic Name: 4-[4-cyano-3-[3-(ethylamino)-2-(4-methylsulfanylphenyl)-3-oxidanyl-pentan-2-yl]oxy-phenyl]benzoic acid Openeye Name: 4-[4-cyano-3-[2-(ethylamino)-2-hydroxy-1-methyl-1-(4-methylsulfanylphenyl)butoxy]phenyl]benzoic acid CAS Name: 4-[4-cyano-3-[3-(ethylamino)-3-hydroxy-2-[4-(methylthio)phenyl]pentan-2-yl]oxyphenyl]benzoic acid IUPAC Name: 4-[4-cyano-3-[3-(ethylamino)-3-hydroxy-2-(4-methylsulfanylphenyl)pentan-2-yl]oxyphenyl]benzoic acid Traditional Name: 4-[4-cyano-3-[2-(ethylamino)-2-hydroxy-1-methyl-1-[4-(methylthio)phenyl]butoxy]phenyl]benzoic acid Formula: C28H30N2O4S MolecularWeight: 490.6138

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C(C)(C1=CC=C(C=C1)SC)OC2=C(C=CC(=C2)C3=CC=C(C=C3)C(=O)O)C#N)(NCC)O

Isomeric SMILES

CCC(C(C)(C1=CC=C(C=C1)SC)OC2=C(C=CC(=C2)C3=CC=C(C=C3)C(=O)O)C#N)(NCC)O

InChI

InChI=1S/C28H30N2O4S/c1-5-28(33,30-6-2)27(3,23-13-15-24(35-4)16-14-23)34-25-17-21(11-12-22(25)18-29)19-7-9-20(10-8-19)26(31)32/h7-17,30,33H,5-6H2,1-4H3,(H,31,32)