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

Systemtic Name: methyl 3-(phenylcarbonylcarbamothioylamino)-4-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxylate Openeye Name: methyl 3-(benzoylcarbamothioylamino)-4-(3-pyridylmethyl)-1H-pyrrole-2-carboxylate CAS Name: 3-[[benzamido(sulfanylidene)methyl]amino]-4-(3-pyridinylmethyl)-1H-pyrrole-2-carboxylic acid methyl ester IUPAC Name: methyl 3-(benzoylcarbamothioylamino)-4-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxylate Traditional Name: 3-(benzoylthiocarbamoylamino)-4-(3-pyridylmethyl)-1H-pyrrole-2-carboxylic acid methyl ester Formula: C20H18N4O3S MolecularWeight: 394.44692

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H18N4O3S/c1-27-19(26)17-16(15(12-22-17)10-13-6-5-9-21-11-13)23-20(28)24-18(25)14-7-3-2-4-8-14/h2-9,11-12,22H,10H2,1H3,(H2,23,24,25,28)