ethyl 2-[[[(2S)-2-(3-methoxy-4-nitro-pyrazol-1-yl)propanoyl]amino]carbamothioylamino]-5-phenyl-thiophene-3-carboxylate

Systemtic Name: ethyl 2-[[[(2S)-2-(3-methoxy-4-nitro-pyrazol-1-yl)propanoyl]amino]carbamothioylamino]-5-phenyl-thiophene-3-carboxylate Openeye Name: ethyl 2-[[[(2S)-2-(3-methoxy-4-nitro-pyrazol-1-yl)propanoyl]amino]carbamothioylamino]-5-phenyl-thiophene-3-carboxylate CAS Name: 2-[[[[(2S)-2-(3-methoxy-4-nitro-1-pyrazolyl)-1-oxopropyl]hydrazo]-sulfanylidenemethyl]amino]-5-phenyl-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 2-[[[(2S)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]carbamothioylamino]-5-phenylthiophene-3-carboxylate Traditional Name: 2-[[[(2S)-2-(3-methoxy-4-nitro-pyrazol-1-yl)propanoyl]amino]thiocarbamoylamino]-5-phenyl-thiophene-3-carboxylic acid ethyl ester Formula: C21H22N6O6S2 MolecularWeight: 518.56598

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1)C2=CC=CC=C2)NC(=S)NNC(=O)C(C)N3C=C(C(=N3)OC)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1)C2=CC=CC=C2)NC(=S)NNC(=O)[C@H](C)N3C=C(C(=N3)OC)[N+](=O)[O-]

InChI

InChI=1S/C21H22N6O6S2/c1-4-33-20(29)14-10-16(13-8-6-5-7-9-13)35-19(14)22-21(34)24-23-17(28)12(2)26-11-15(27(30)31)18(25-26)32-3/h5-12H,4H2,1-3H3,(H,23,28)(H2,22,24,34)/t12-/m0/s1