ethyl 5-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-phenyl]carbonylamino]-1-benzothiophene-2-carboxylate

Systemtic Name: ethyl 5-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-phenyl]carbonylamino]-1-benzothiophene-2-carboxylate Openeye Name: ethyl 5-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoyl]amino]benzothiophene-2-carboxylate CAS Name: 5-[[[4-[(4-methyl-1,2,4-triazol-3-yl)thio]-3-nitrophenyl]-oxomethyl]amino]-1-benzothiophene-2-carboxylic acid ethyl ester IUPAC Name: ethyl 5-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoyl]amino]-1-benzothiophene-2-carboxylate Traditional Name: 5-[[4-[(4-methyl-1,2,4-triazol-3-yl)thio]-3-nitro-benzoyl]amino]benzothiophene-2-carboxylic acid ethyl ester Formula: C21H17N5O5S2 MolecularWeight: 483.52018

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC2=C(S1)C=CC(=C2)NC(=O)C3=CC(=C(C=C3)SC4=NN=CN4C)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)C1=CC2=C(S1)C=CC(=C2)NC(=O)C3=CC(=C(C=C3)SC4=NN=CN4C)[N+](=O)[O-]

InChI

InChI=1S/C21H17N5O5S2/c1-3-31-20(28)18-10-13-8-14(5-7-16(13)32-18)23-19(27)12-4-6-17(15(9-12)26(29)30)33-21-24-22-11-25(21)2/h4-11H,3H2,1-2H3,(H,23,27)