methyl 3-[[C-methylsulfanyl-N-(phenylcarbonyl)carbonimidoyl]amino]-4-(phenylmethyl)-1H-pyrrole-2-carboxylate

Systemtic Name: methyl 3-[[C-methylsulfanyl-N-(phenylcarbonyl)carbonimidoyl]amino]-4-(phenylmethyl)-1H-pyrrole-2-carboxylate Openeye Name: methyl 3-[(N-benzoyl-C-methylsulfanyl-carbonimidoyl)amino]-4-benzyl-1H-pyrrole-2-carboxylate CAS Name: 3-[[benzoylimino-(methylthio)methyl]amino]-4-(phenylmethyl)-1H-pyrrole-2-carboxylic acid methyl ester IUPAC Name: methyl 3-[(N-benzoyl-C-methylsulfanylcarbonimidoyl)amino]-4-benzyl-1H-pyrrole-2-carboxylate Traditional Name: 3-[[N-benzoyl-C-(methylthio)carbonimidoyl]amino]-4-benzyl-1H-pyrrole-2-carboxylic acid methyl ester Formula: C22H21N3O3S MolecularWeight: 407.48544

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C(=CN1)CC2=CC=CC=C2)NC(=NC(=O)C3=CC=CC=C3)SC

Isomeric SMILES

COC(=O)C1=C(C(=CN1)CC2=CC=CC=C2)NC(=NC(=O)C3=CC=CC=C3)SC

InChI

InChI=1S/C22H21N3O3S/c1-28-21(27)19-18(17(14-23-19)13-15-9-5-3-6-10-15)24-22(29-2)25-20(26)16-11-7-4-8-12-16/h3-12,14,23H,13H2,1-2H3,(H,24,25,26)