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

Systemtic Name: methyl 4-[(3,4-dichlorophenyl)methyl]-3-(phenylcarbonylcarbamothioylamino)-1H-pyrrole-2-carboxylate Openeye Name: methyl 3-(benzoylcarbamothioylamino)-4-[(3,4-dichlorophenyl)methyl]-1H-pyrrole-2-carboxylate CAS Name: 3-[[benzamido(sulfanylidene)methyl]amino]-4-[(3,4-dichlorophenyl)methyl]-1H-pyrrole-2-carboxylic acid methyl ester IUPAC Name: methyl 3-(benzoylcarbamothioylamino)-4-[(3,4-dichlorophenyl)methyl]-1H-pyrrole-2-carboxylate Traditional Name: 3-(benzoylthiocarbamoylamino)-4-(3,4-dichlorobenzyl)-1H-pyrrole-2-carboxylic acid methyl ester Formula: C21H17Cl2N3O3S MolecularWeight: 462.34898

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H17Cl2N3O3S/c1-29-20(28)18-17(25-21(30)26-19(27)13-5-3-2-4-6-13)14(11-24-18)9-12-7-8-15(22)16(23)10-12/h2-8,10-11,24H,9H2,1H3,(H2,25,26,27,30)