S-[6-phenoxathiin-2-yl-4-(phenylmethyl)pyridazin-3-yl] (2S)-2-azanyl-3-methyl-butanethioate

Systemtic Name: S-[6-phenoxathiin-2-yl-4-(phenylmethyl)pyridazin-3-yl] (2S)-2-azanyl-3-methyl-butanethioate Openeye Name: S-(4-benzyl-6-phenoxathiin-2-yl-pyridazin-3-yl) (2S)-2-amino-3-methyl-butanethioate CAS Name: (2S)-2-amino-3-methylbutanethioic acid S-[6-(2-phenoxathiinyl)-4-(phenylmethyl)-3-pyridazinyl] ester IUPAC Name: S-(4-benzyl-6-phenoxathiin-2-ylpyridazin-3-yl) (2S)-2-amino-3-methylbutanethioate Traditional Name: (2S)-2-amino-3-methyl-butanethioic acid S-(4-benzyl-6-phenoxathiin-2-yl-pyridazin-3-yl) ester Formula: C28H25N3O2S2 MolecularWeight: 499.647

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)SC1=NN=C(C=C1CC2=CC=CC=C2)C3=CC4=C(C=C3)OC5=CC=CC=C5S4)N

Isomeric SMILES

CC(C)[C@@H](C(=O)SC1=NN=C(C=C1CC2=CC=CC=C2)C3=CC4=C(C=C3)OC5=CC=CC=C5S4)N

InChI

InChI=1S/C28H25N3O2S2/c1-17(2)26(29)28(32)35-27-20(14-18-8-4-3-5-9-18)15-21(30-31-27)19-12-13-23-25(16-19)34-24-11-7-6-10-22(24)33-23/h3-13,15-17,26H,14,29H2,1-2H3/t26-/m0/s1