methyl 4-[(3-methylphenyl)methyl]-3-(phenylcarbonylcarbamothioylamino)-1H-pyrrole-2-carboxylate

Systemtic Name: methyl 4-[(3-methylphenyl)methyl]-3-(phenylcarbonylcarbamothioylamino)-1H-pyrrole-2-carboxylate Openeye Name: methyl 3-(benzoylcarbamothioylamino)-4-(m-tolylmethyl)-1H-pyrrole-2-carboxylate CAS Name: 3-[[benzamido(sulfanylidene)methyl]amino]-4-[(3-methylphenyl)methyl]-1H-pyrrole-2-carboxylic acid methyl ester IUPAC Name: methyl 3-(benzoylcarbamothioylamino)-4-[(3-methylphenyl)methyl]-1H-pyrrole-2-carboxylate Traditional Name: 3-(benzoylthiocarbamoylamino)-4-(3-methylbenzyl)-1H-pyrrole-2-carboxylic acid methyl ester Formula: C22H21N3O3S MolecularWeight: 407.48544

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CC2=CNC(=C2NC(=S)NC(=O)C3=CC=CC=C3)C(=O)OC

Isomeric SMILES

CC1=CC(=CC=C1)CC2=CNC(=C2NC(=S)NC(=O)C3=CC=CC=C3)C(=O)OC

InChI

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