methyl 3-(benzamidosulfanylmethylamino)-4-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxylate

Systemtic Name: methyl 3-(benzamidosulfanylmethylamino)-4-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxylate Openeye Name: methyl 3-(benzamidosulfanylmethylamino)-4-(3-pyridylmethyl)-1H-pyrrole-2-carboxylate CAS Name: 3-[(benzamidothio)methylamino]-4-(3-pyridinylmethyl)-1H-pyrrole-2-carboxylic acid methyl ester IUPAC Name: methyl 3-(benzamidosulfanylmethylamino)-4-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxylate Traditional Name: 3-[(benzamidothio)methylamino]-4-(3-pyridylmethyl)-1H-pyrrole-2-carboxylic acid methyl ester Formula: C20H20N4O3S MolecularWeight: 398.455342

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C(=CN1)CC2=CN=CC=C2)NCSNC(=O)C3=CC=CC=C3

Isomeric SMILES

COC(=O)C1=C(C(=CN1)CC2=CN=CC=C2)N[14CH2]SNC(=O)C3=CC=CC=C3

InChI

InChI=1S/C20H20N4O3S/c1-27-20(26)18-17(16(12-22-18)10-14-6-5-9-21-11-14)23-13-28-24-19(25)15-7-3-2-4-8-15/h2-9,11-12,22-23H,10,13H2,1H3,(H,24,25)/i13+2