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

Systemtic Name: methyl 3-acetamido-1-(oxolan-2-ylmethyl)-5-(thian-4-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate Openeye Name: methyl 3-acetamido-1-(tetrahydrofuran-2-ylmethyl)-5-(tetrahydrothiopyran-4-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate CAS Name: 3-acetamido-1-(2-oxolanylmethyl)-5-(4-thianylamino)-2-pyrrolo[2,3-b]pyridinecarboxylic acid methyl ester IUPAC Name: methyl 3-acetamido-1-(oxolan-2-ylmethyl)-5-(thian-4-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate Traditional Name: 3-acetamido-1-(tetrahydrofurfuryl)-5-(tetrahydrothiopyran-4-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylic acid methyl ester Formula: C21H28N4O4S MolecularWeight: 432.53642

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=C(N(C2=NC=C(C=C12)NC3CCSCC3)CC4CCCO4)C(=O)OC

Isomeric SMILES

CC(=O)NC1=C(N(C2=NC=C(C=C12)NC3CCSCC3)CC4CCCO4)C(=O)OC

InChI

InChI=1S/C21H28N4O4S/c1-13(26)23-18-17-10-15(24-14-5-8-30-9-6-14)11-22-20(17)25(19(18)21(27)28-2)12-16-4-3-7-29-16/h10-11,14,16,24H,3-9,12H2,1-2H3,(H,23,26)