methyl 3-chloranyl-6-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]-1-benzothiophene-2-carboxylate

Systemtic Name: methyl 3-chloranyl-6-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]-1-benzothiophene-2-carboxylate Openeye Name: methyl 3-chloro-6-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]benzothiophene-2-carboxylate CAS Name: 3-chloro-6-[[[4-(1-pyrrolidinylsulfonyl)anilino]-sulfanylidenemethyl]amino]-1-benzothiophene-2-carboxylic acid methyl ester IUPAC Name: methyl 3-chloro-6-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]-1-benzothiophene-2-carboxylate Traditional Name: 3-chloro-6-[(4-pyrrolidinosulfonylphenyl)thiocarbamoylamino]benzothiophene-2-carboxylic acid methyl ester Formula: C21H20ClN3O4S3 MolecularWeight: 510.0492

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C2=C(S1)C=C(C=C2)NC(=S)NC3=CC=C(C=C3)S(=O)(=O)N4CCCC4)Cl

Isomeric SMILES

COC(=O)C1=C(C2=C(S1)C=C(C=C2)NC(=S)NC3=CC=C(C=C3)S(=O)(=O)N4CCCC4)Cl

InChI

InChI=1S/C21H20ClN3O4S3/c1-29-20(26)19-18(22)16-9-6-14(12-17(16)31-19)24-21(30)23-13-4-7-15(8-5-13)32(27,28)25-10-2-3-11-25/h4-9,12H,2-3,10-11H2,1H3,(H2,23,24,30)