ethyl 4-cyano-3-methyl-5-[(3-nitro-4-pyrrolidin-1-yl-phenyl)carbonylcarbamothioylamino]thiophene-2-carboxylate

Systemtic Name: ethyl 4-cyano-3-methyl-5-[(3-nitro-4-pyrrolidin-1-yl-phenyl)carbonylcarbamothioylamino]thiophene-2-carboxylate Openeye Name: ethyl 4-cyano-3-methyl-5-[(3-nitro-4-pyrrolidin-1-yl-benzoyl)carbamothioylamino]thiophene-2-carboxylate CAS Name: 4-cyano-3-methyl-5-[[[[[3-nitro-4-(1-pyrrolidinyl)phenyl]-oxomethyl]amino]-sulfanylidenemethyl]amino]-2-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 4-cyano-3-methyl-5-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)carbamothioylamino]thiophene-2-carboxylate Traditional Name: 4-cyano-3-methyl-5-[(3-nitro-4-pyrrolidino-benzoyl)thiocarbamoylamino]thiophene-2-carboxylic acid ethyl ester Formula: C21H21N5O5S2 MolecularWeight: 487.55194

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C(=C(S1)NC(=S)NC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-])C#N)C

Isomeric SMILES

CCOC(=O)C1=C(C(=C(S1)NC(=S)NC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-])C#N)C

InChI

InChI=1S/C21H21N5O5S2/c1-3-31-20(28)17-12(2)14(11-22)19(33-17)24-21(32)23-18(27)13-6-7-15(16(10-13)26(29)30)25-8-4-5-9-25/h6-7,10H,3-5,8-9H2,1-2H3,(H2,23,24,27,32)