methyl 2-[3-(4-bromanyl-3-nitro-pyrazol-1-yl)propanoylamino]-5-methyl-thiophene-3-carboxylate

Systemtic Name: methyl 2-[3-(4-bromanyl-3-nitro-pyrazol-1-yl)propanoylamino]-5-methyl-thiophene-3-carboxylate Openeye Name: methyl 2-[3-(4-bromo-3-nitro-pyrazol-1-yl)propanoylamino]-5-methyl-thiophene-3-carboxylate CAS Name: 2-[[3-(4-bromo-3-nitro-1-pyrazolyl)-1-oxopropyl]amino]-5-methyl-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-5-methylthiophene-3-carboxylate Traditional Name: 2-[3-(4-bromo-3-nitro-pyrazol-1-yl)propanoylamino]-5-methyl-thiophene-3-carboxylic acid methyl ester Formula: C13H13BrN4O5S MolecularWeight: 417.23512

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(S1)NC(=O)CCN2C=C(C(=N2)[N+](=O)[O-])Br)C(=O)OC

Isomeric SMILES

CC1=CC(=C(S1)NC(=O)CCN2C=C(C(=N2)[N+](=O)[O-])Br)C(=O)OC

InChI

InChI=1S/C13H13BrN4O5S/c1-7-5-8(13(20)23-2)12(24-7)15-10(19)3-4-17-6-9(14)11(16-17)18(21)22/h5-6H,3-4H2,1-2H3,(H,15,19)