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

Systemtic Name: S-[6-phenoxathiin-2-yl-4-(phenylmethyl)pyridazin-3-yl] (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanethioate Openeye Name: S-(4-benzyl-6-phenoxathiin-2-yl-pyridazin-3-yl) (2S)-3-methyl-2-(p-tolylsulfonylamino)butanethioate CAS Name: (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanethioic acid S-[6-(2-phenoxathiinyl)-4-(phenylmethyl)-3-pyridazinyl] ester IUPAC Name: S-(4-benzyl-6-phenoxathiin-2-ylpyridazin-3-yl) (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanethioate Traditional Name: (2S)-3-methyl-2-(tosylamino)butanethioic acid S-(4-benzyl-6-phenoxathiin-2-yl-pyridazin-3-yl) ester Formula: C35H31N3O4S3 MolecularWeight: 653.83334

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)NC(C(C)C)C(=O)SC2=NN=C(C=C2CC3=CC=CC=C3)C4=CC5=C(C=C4)OC6=CC=CC=C6S5

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](C(C)C)C(=O)SC2=NN=C(C=C2CC3=CC=CC=C3)C4=CC5=C(C=C4)OC6=CC=CC=C6S5

InChI

InChI=1S/C35H31N3O4S3/c1-22(2)33(38-45(40,41)27-16-13-23(3)14-17-27)35(39)44-34-26(19-24-9-5-4-6-10-24)20-28(36-37-34)25-15-18-30-32(21-25)43-31-12-8-7-11-29(31)42-30/h4-18,20-22,33,38H,19H2,1-3H3/t33-/m0/s1