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

Systemtic Name: methyl 3-chloranyl-6-[(4-pyrrolidin-1-ylcarbonylphenyl)carbamothioylamino]-1-benzothiophene-2-carboxylate Openeye Name: methyl 3-chloro-6-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioylamino]benzothiophene-2-carboxylate CAS Name: 3-chloro-6-[[[4-[oxo(1-pyrrolidinyl)methyl]anilino]-sulfanylidenemethyl]amino]-1-benzothiophene-2-carboxylic acid methyl ester IUPAC Name: methyl 3-chloro-6-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioylamino]-1-benzothiophene-2-carboxylate Traditional Name: 3-chloro-6-[[4-(pyrrolidine-1-carbonyl)phenyl]thiocarbamoylamino]benzothiophene-2-carboxylic acid methyl ester Formula: C22H20ClN3O3S2 MolecularWeight: 473.9955

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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)C(=O)N4CCCC4)Cl

Isomeric SMILES

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

InChI

InChI=1S/C22H20ClN3O3S2/c1-29-21(28)19-18(23)16-9-8-15(12-17(16)31-19)25-22(30)24-14-6-4-13(5-7-14)20(27)26-10-2-3-11-26/h4-9,12H,2-3,10-11H2,1H3,(H2,24,25,30)