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

Systemtic Name: methyl 3-chloranyl-6-[3-(3-nitropyrazol-1-yl)propanoylamino]-1-benzothiophene-2-carboxylate Openeye Name: methyl 3-chloro-6-[3-(3-nitropyrazol-1-yl)propanoylamino]benzothiophene-2-carboxylate CAS Name: 3-chloro-6-[[3-(3-nitro-1-pyrazolyl)-1-oxopropyl]amino]-1-benzothiophene-2-carboxylic acid methyl ester IUPAC Name: methyl 3-chloro-6-[3-(3-nitropyrazol-1-yl)propanoylamino]-1-benzothiophene-2-carboxylate Traditional Name: 3-chloro-6-[3-(3-nitropyrazol-1-yl)propanoylamino]benzothiophene-2-carboxylic acid methyl ester Formula: C16H13ClN4O5S MolecularWeight: 408.81622

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C2=C(S1)C=C(C=C2)NC(=O)CCN3C=CC(=N3)[N+](=O)[O-])Cl

Isomeric SMILES

COC(=O)C1=C(C2=C(S1)C=C(C=C2)NC(=O)CCN3C=CC(=N3)[N+](=O)[O-])Cl

InChI

InChI=1S/C16H13ClN4O5S/c1-26-16(23)15-14(17)10-3-2-9(8-11(10)27-15)18-13(22)5-7-20-6-4-12(19-20)21(24)25/h2-4,6,8H,5,7H2,1H3,(H,18,22)