methyl 3-[(4-pyrrolidin-1-ylsulfonylphenyl)carbonylcarbamothioylamino]-1-benzothiophene-2-carboxylate

Systemtic Name: methyl 3-[(4-pyrrolidin-1-ylsulfonylphenyl)carbonylcarbamothioylamino]-1-benzothiophene-2-carboxylate Openeye Name: methyl 3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)carbamothioylamino]benzothiophene-2-carboxylate CAS Name: 3-[[[[oxo-[4-(1-pyrrolidinylsulfonyl)phenyl]methyl]amino]-sulfanylidenemethyl]amino]-1-benzothiophene-2-carboxylic acid methyl ester IUPAC Name: methyl 3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxylate Traditional Name: 3-[(4-pyrrolidinosulfonylbenzoyl)thiocarbamoylamino]benzothiophene-2-carboxylic acid methyl ester Formula: C22H21N3O5S3 MolecularWeight: 503.61424

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C2=CC=CC=C2S1)NC(=S)NC(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCCC4

Isomeric SMILES

COC(=O)C1=C(C2=CC=CC=C2S1)NC(=S)NC(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCCC4

InChI

InChI=1S/C22H21N3O5S3/c1-30-21(27)19-18(16-6-2-3-7-17(16)32-19)23-22(31)24-20(26)14-8-10-15(11-9-14)33(28,29)25-12-4-5-13-25/h2-3,6-11H,4-5,12-13H2,1H3,(H2,23,24,26,31)