methyl 3-[(4-pyrrolidin-1-ylcarbonylphenyl)carbamothioylcarbamoyl]benzoate

Systemtic Name: methyl 3-[(4-pyrrolidin-1-ylcarbonylphenyl)carbamothioylcarbamoyl]benzoate Openeye Name: methyl 3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioylcarbamoyl]benzoate CAS Name: 3-[oxo-[[[4-[oxo(1-pyrrolidinyl)methyl]anilino]-sulfanylidenemethyl]amino]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioylcarbamoyl]benzoate Traditional Name: 3-[[4-(pyrrolidine-1-carbonyl)phenyl]thiocarbamoylcarbamoyl]benzoic acid methyl ester Formula: C21H21N3O4S MolecularWeight: 411.47414

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC(=C1)C(=O)NC(=S)NC2=CC=C(C=C2)C(=O)N3CCCC3

Isomeric SMILES

COC(=O)C1=CC=CC(=C1)C(=O)NC(=S)NC2=CC=C(C=C2)C(=O)N3CCCC3

InChI

InChI=1S/C21H21N3O4S/c1-28-20(27)16-6-4-5-15(13-16)18(25)23-21(29)22-17-9-7-14(8-10-17)19(26)24-11-2-3-12-24/h4-10,13H,2-3,11-12H2,1H3,(H2,22,23,25,29)