3-[[3-azanyl-5-cyano-2-(methoxycarbamoyl)-1-methyl-4-phenyl-pyrrolo[2,3-b]pyridin-6-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 3-[[3-azanyl-5-cyano-2-(methoxycarbamoyl)-1-methyl-4-phenyl-pyrrolo[2,3-b]pyridin-6-yl]sulfanylmethyl]benzoic acid Openeye Name: 3-[[3-amino-5-cyano-2-(methoxycarbamoyl)-1-methyl-4-phenyl-pyrrolo[2,3-b]pyridin-6-yl]sulfanylmethyl]benzoic acid CAS Name: 3-[[[3-amino-5-cyano-2-[(methoxyamino)-oxomethyl]-1-methyl-4-phenyl-6-pyrrolo[2,3-b]pyridinyl]thio]methyl]benzoic acid IUPAC Name: 3-[[3-amino-5-cyano-2-(methoxycarbamoyl)-1-methyl-4-phenylpyrrolo[2,3-b]pyridin-6-yl]sulfanylmethyl]benzoic acid Traditional Name: 3-[[[3-amino-5-cyano-2-(methoxycarbamoyl)-1-methyl-4-phenyl-pyrrolo[2,3-b]pyridin-6-yl]thio]methyl]benzoic acid Formula: C25H21N5O4S MolecularWeight: 487.53034

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=C(C2=C1N=C(C(=C2C3=CC=CC=C3)C#N)SCC4=CC=CC(=C4)C(=O)O)N)C(=O)NOC

Isomeric SMILES

CN1C(=C(C2=C1N=C(C(=C2C3=CC=CC=C3)C#N)SCC4=CC=CC(=C4)C(=O)O)N)C(=O)NOC

InChI

InChI=1S/C25H21N5O4S/c1-30-21(23(31)29-34-2)20(27)19-18(15-8-4-3-5-9-15)17(12-26)24(28-22(19)30)35-13-14-7-6-10-16(11-14)25(32)33/h3-11H,13,27H2,1-2H3,(H,29,31)(H,32,33)