O-[1-(3-methoxy-4-oxidanyl-phenyl)-5-phenyl-pentan-3-yl] N-phenethylcarbamothioate

Systemtic Name: O-[1-(3-methoxy-4-oxidanyl-phenyl)-5-phenyl-pentan-3-yl] N-phenethylcarbamothioate Openeye Name: O-[1-[2-(4-hydroxy-3-methoxy-phenyl)ethyl]-3-phenyl-propyl] N-phenethylcarbamothioate CAS Name: N-phenethylcarbamothioic acid O-[1-(4-hydroxy-3-methoxyphenyl)-5-phenylpentan-3-yl] ester IUPAC Name: O-[1-(4-hydroxy-3-methoxyphenyl)-5-phenylpentan-3-yl] N-phenethylcarbamothioate Traditional Name: N-phenethylthiocarbamic acid O-(1-homovanillyl-3-phenyl-propyl) ester Formula: C27H31NO3S MolecularWeight: 449.60494

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)CCC(CCC2=CC=CC=C2)OC(=S)NCCC3=CC=CC=C3)O

Isomeric SMILES

COC1=C(C=CC(=C1)CCC(CCC2=CC=CC=C2)OC(=S)NCCC3=CC=CC=C3)O

InChI

InChI=1S/C27H31NO3S/c1-30-26-20-23(14-17-25(26)29)13-16-24(15-12-21-8-4-2-5-9-21)31-27(32)28-19-18-22-10-6-3-7-11-22/h2-11,14,17,20,24,29H,12-13,15-16,18-19H2,1H3,(H,28,32)