methyl 3-chloranyl-6-[2-(4-nitropyrazol-1-yl)butanoylamino]-1-benzothiophene-2-carboxylate

Systemtic Name: methyl 3-chloranyl-6-[2-(4-nitropyrazol-1-yl)butanoylamino]-1-benzothiophene-2-carboxylate Openeye Name: methyl 3-chloro-6-[2-(4-nitropyrazol-1-yl)butanoylamino]benzothiophene-2-carboxylate CAS Name: 3-chloro-6-[[2-(4-nitro-1-pyrazolyl)-1-oxobutyl]amino]-1-benzothiophene-2-carboxylic acid methyl ester IUPAC Name: methyl 3-chloro-6-[2-(4-nitropyrazol-1-yl)butanoylamino]-1-benzothiophene-2-carboxylate Traditional Name: 3-chloro-6-[2-(4-nitropyrazol-1-yl)butanoylamino]benzothiophene-2-carboxylic acid methyl ester Formula: C17H15ClN4O5S MolecularWeight: 422.8428

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NC1=CC2=C(C=C1)C(=C(S2)C(=O)OC)Cl)N3C=C(C=N3)[N+](=O)[O-]

Isomeric SMILES

CCC(C(=O)NC1=CC2=C(C=C1)C(=C(S2)C(=O)OC)Cl)N3C=C(C=N3)[N+](=O)[O-]

InChI

InChI=1S/C17H15ClN4O5S/c1-3-12(21-8-10(7-19-21)22(25)26)16(23)20-9-4-5-11-13(6-9)28-15(14(11)18)17(24)27-2/h4-8,12H,3H2,1-2H3,(H,20,23)