2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-5-nitro-benzoic acid

Systemtic Name: 2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-5-nitro-benzoic acid Openeye Name: 2-[(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)carbamoyl]-5-nitro-benzoic acid CAS Name: 2-[[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-oxomethyl]-5-nitrobenzoic acid IUPAC Name: 2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-5-nitrobenzoic acid Traditional Name: 2-[(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)carbamoyl]-5-nitro-benzoic acid Formula: C17H13N3O5S MolecularWeight: 371.36722

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC2=C(C1)C(=C(S2)NC(=O)C3=C(C=C(C=C3)[N+](=O)[O-])C(=O)O)C#N

Isomeric SMILES

C1CCC2=C(C1)C(=C(S2)NC(=O)C3=C(C=C(C=C3)[N+](=O)[O-])C(=O)O)C#N

InChI

InChI=1S/C17H13N3O5S/c18-8-13-10-3-1-2-4-14(10)26-16(13)19-15(21)11-6-5-9(20(24)25)7-12(11)17(22)23/h5-7H,1-4H2,(H,19,21)(H,22,23)