S-[6-phenoxathiin-2-yl-4-(phenylmethyl)pyridazin-3-yl] 2-azanyl-3-phenyl-propanethioate

Systemtic Name: S-[6-phenoxathiin-2-yl-4-(phenylmethyl)pyridazin-3-yl] 2-azanyl-3-phenyl-propanethioate Openeye Name: S-(4-benzyl-6-phenoxathiin-2-yl-pyridazin-3-yl) 2-amino-3-phenyl-propanethioate CAS Name: 2-amino-3-phenylpropanethioic acid S-[6-(2-phenoxathiinyl)-4-(phenylmethyl)-3-pyridazinyl] ester IUPAC Name: S-(4-benzyl-6-phenoxathiin-2-ylpyridazin-3-yl) 2-amino-3-phenylpropanethioate Traditional Name: 2-amino-3-phenyl-propanethioic acid S-(4-benzyl-6-phenoxathiin-2-yl-pyridazin-3-yl) ester Formula: C32H25N3O2S2 MolecularWeight: 547.6898

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC2=CC(=NN=C2SC(=O)C(CC3=CC=CC=C3)N)C4=CC5=C(C=C4)OC6=CC=CC=C6S5

Isomeric SMILES

C1=CC=C(C=C1)CC2=CC(=NN=C2SC(=O)C(CC3=CC=CC=C3)N)C4=CC5=C(C=C4)OC6=CC=CC=C6S5

InChI

InChI=1S/C32H25N3O2S2/c33-25(18-22-11-5-2-6-12-22)32(36)39-31-24(17-21-9-3-1-4-10-21)19-26(34-35-31)23-15-16-28-30(20-23)38-29-14-8-7-13-27(29)37-28/h1-16,19-20,25H,17-18,33H2