1-[(3-azanyl-4-cyano-phenyl)methyl]-4-[(6-chloranyl-1-benzothiophen-2-yl)sulfonyl]-6-oxidanylidene-piperazine-2-carboxylic acid

Systemtic Name: 1-[(3-azanyl-4-cyano-phenyl)methyl]-4-[(6-chloranyl-1-benzothiophen-2-yl)sulfonyl]-6-oxidanylidene-piperazine-2-carboxylic acid Openeye Name: 1-[(3-amino-4-cyano-phenyl)methyl]-4-(6-chlorobenzothiophen-2-yl)sulfonyl-6-oxo-piperazine-2-carboxylic acid CAS Name: 1-[(3-amino-4-cyanophenyl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-oxo-2-piperazinecarboxylic acid IUPAC Name: 1-[(3-amino-4-cyanophenyl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-oxopiperazine-2-carboxylic acid Traditional Name: 1-(3-amino-4-cyano-benzyl)-4-(6-chlorobenzothiophen-2-yl)sulfonyl-6-keto-piperazine-2-carboxylic acid Formula: C21H17ClN4O5S2 MolecularWeight: 504.96648

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Descriptors Computed from Structure

Canonical SMILES:

C1C(N(C(=O)CN1S(=O)(=O)C2=CC3=C(S2)C=C(C=C3)Cl)CC4=CC(=C(C=C4)C#N)N)C(=O)O

Isomeric SMILES

C1C(N(C(=O)CN1S(=O)(=O)C2=CC3=C(S2)C=C(C=C3)Cl)CC4=CC(=C(C=C4)C#N)N)C(=O)O

InChI

InChI=1S/C21H17ClN4O5S2/c22-15-4-3-13-6-20(32-18(13)7-15)33(30,31)25-10-17(21(28)29)26(19(27)11-25)9-12-1-2-14(8-23)16(24)5-12/h1-7,17H,9-11,24H2,(H,28,29)