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

Systemtic Name: methyl 3-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioylcarbamoyl]benzoate Openeye Name: methyl 3-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioylcarbamoyl]benzoate CAS Name: 3-[oxo-[[[4-(1-pyrrolidinylsulfonyl)anilino]-sulfanylidenemethyl]amino]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioylcarbamoyl]benzoate Traditional Name: 3-[(4-pyrrolidinosulfonylphenyl)thiocarbamoylcarbamoyl]benzoic acid methyl ester Formula: C20H21N3O5S2 MolecularWeight: 447.52784

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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)S(=O)(=O)N3CCCC3

Isomeric SMILES

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

InChI

InChI=1S/C20H21N3O5S2/c1-28-19(25)15-6-4-5-14(13-15)18(24)22-20(29)21-16-7-9-17(10-8-16)30(26,27)23-11-2-3-12-23/h4-10,13H,2-3,11-12H2,1H3,(H2,21,22,24,29)