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

Systemtic Name: methyl 4-[(3-fluorophenyl)methyl]-3-(phenylcarbonylcarbamothioylamino)-1H-pyrrole-2-carboxylate Openeye Name: methyl 3-(benzoylcarbamothioylamino)-4-[(3-fluorophenyl)methyl]-1H-pyrrole-2-carboxylate CAS Name: 3-[[benzamido(sulfanylidene)methyl]amino]-4-[(3-fluorophenyl)methyl]-1H-pyrrole-2-carboxylic acid methyl ester IUPAC Name: methyl 3-(benzoylcarbamothioylamino)-4-[(3-fluorophenyl)methyl]-1H-pyrrole-2-carboxylate Traditional Name: 3-(benzoylthiocarbamoylamino)-4-(3-fluorobenzyl)-1H-pyrrole-2-carboxylic acid methyl ester Formula: C21H18FN3O3S MolecularWeight: 411.449323

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H18FN3O3S/c1-28-20(27)18-17(15(12-23-18)10-13-6-5-9-16(22)11-13)24-21(29)25-19(26)14-7-3-2-4-8-14/h2-9,11-12,23H,10H2,1H3,(H2,24,25,26,29)