[(3R,4R)-4-(5-bromanyl-2-oxidanyl-phenyl)-4-[(4-cyanophenyl)carbamoyloxy]-3-methoxy-butyl] 2-sulfanylethanoate

Systemtic Name: [(3R,4R)-4-(5-bromanyl-2-oxidanyl-phenyl)-4-[(4-cyanophenyl)carbamoyloxy]-3-methoxy-butyl] 2-sulfanylethanoate Openeye Name: [(3R,4R)-4-(5-bromo-2-hydroxy-phenyl)-4-[(4-cyanophenyl)carbamoyloxy]-3-methoxy-butyl] 2-sulfanylacetate CAS Name: 2-mercaptoacetic acid [(3R,4R)-4-(5-bromo-2-hydroxyphenyl)-4-[(4-cyanoanilino)-oxomethoxy]-3-methoxybutyl] ester IUPAC Name: [(3R,4R)-4-(5-bromo-2-hydroxyphenyl)-4-[(4-cyanophenyl)carbamoyloxy]-3-methoxybutyl] 2-sulfanylacetate Traditional Name: 2-mercaptoacetic acid [(3R,4R)-4-(5-bromo-2-hydroxy-phenyl)-4-[(4-cyanophenyl)carbamoyloxy]-3-methoxy-butyl] ester Formula: C21H21BrN2O6S MolecularWeight: 509.37024

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Descriptors Computed from Structure

Canonical SMILES:

COC(CCOC(=O)CS)C(C1=C(C=CC(=C1)Br)O)OC(=O)NC2=CC=C(C=C2)C#N

Isomeric SMILES

CO[C@H](CCOC(=O)CS)[C@@H](C1=C(C=CC(=C1)Br)O)OC(=O)NC2=CC=C(C=C2)C#N

InChI

InChI=1S/C21H21BrN2O6S/c1-28-18(8-9-29-19(26)12-31)20(16-10-14(22)4-7-17(16)25)30-21(27)24-15-5-2-13(11-23)3-6-15/h2-7,10,18,20,25,31H,8-9,12H2,1H3,(H,24,27)/t18-,20-/m1/s1