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

Systemtic Name: methyl 3-(phenylcarbonylcarbamothioylamino)-4-[(3-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate Openeye Name: methyl 3-(benzoylcarbamothioylamino)-4-[(3-benzyloxyphenyl)methyl]-1H-pyrrole-2-carboxylate CAS Name: 3-[[benzamido(sulfanylidene)methyl]amino]-4-[(3-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylic acid methyl ester IUPAC Name: methyl 3-(benzoylcarbamothioylamino)-4-[(3-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate Traditional Name: 4-(3-benzoxybenzyl)-3-(benzoylthiocarbamoylamino)-1H-pyrrole-2-carboxylic acid methyl ester Formula: C28H25N3O4S MolecularWeight: 499.5808

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C(=CN1)CC2=CC(=CC=C2)OCC3=CC=CC=C3)NC(=S)NC(=O)C4=CC=CC=C4

Isomeric SMILES

COC(=O)C1=C(C(=CN1)CC2=CC(=CC=C2)OCC3=CC=CC=C3)NC(=S)NC(=O)C4=CC=CC=C4

InChI

InChI=1S/C28H25N3O4S/c1-34-27(33)25-24(30-28(36)31-26(32)21-12-6-3-7-13-21)22(17-29-25)15-20-11-8-14-23(16-20)35-18-19-9-4-2-5-10-19/h2-14,16-17,29H,15,18H2,1H3,(H2,30,31,32,36)