methyl 1-methyl-3-(3-phenylpropanoylamino)-5-(thian-4-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate

Systemtic Name: methyl 1-methyl-3-(3-phenylpropanoylamino)-5-(thian-4-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate Openeye Name: methyl 1-methyl-3-(3-phenylpropanoylamino)-5-(tetrahydrothiopyran-4-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate CAS Name: 1-methyl-3-[(1-oxo-3-phenylpropyl)amino]-5-(4-thianylamino)-2-pyrrolo[2,3-b]pyridinecarboxylic acid methyl ester IUPAC Name: methyl 1-methyl-3-(3-phenylpropanoylamino)-5-(thian-4-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate Traditional Name: 3-(hydrocinnamoylamino)-1-methyl-5-(tetrahydrothiopyran-4-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylic acid methyl ester Formula: C24H28N4O3S MolecularWeight: 452.56912

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=C(C2=CC(=CN=C21)NC3CCSCC3)NC(=O)CCC4=CC=CC=C4)C(=O)OC

Isomeric SMILES

CN1C(=C(C2=CC(=CN=C21)NC3CCSCC3)NC(=O)CCC4=CC=CC=C4)C(=O)OC

InChI

InChI=1S/C24H28N4O3S/c1-28-22(24(30)31-2)21(27-20(29)9-8-16-6-4-3-5-7-16)19-14-18(15-25-23(19)28)26-17-10-12-32-13-11-17/h3-7,14-15,17,26H,8-13H2,1-2H3,(H,27,29)