2-[[7-(furan-2-ylmethylsulfanyl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethyl butanoate

Systemtic Name: 2-[[7-(furan-2-ylmethylsulfanyl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethyl butanoate Openeye Name: 2-[[7-(2-furylmethylsulfanyl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethyl butanoate CAS Name: butanoic acid 2-[[7-(2-furanylmethylthio)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethyl ester IUPAC Name: 2-[[7-(furan-2-ylmethylsulfanyl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethyl butanoate Traditional Name: butyric acid 2-[[7-(2-furfurylthio)-4-nitro-benzofurazan-5-yl]amino]ethyl ester Formula: C17H18N4O6S MolecularWeight: 406.41302

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)OCCNC1=C(C2=NON=C2C(=C1)SCC3=CC=CO3)[N+](=O)[O-]

Isomeric SMILES

CCCC(=O)OCCNC1=C(C2=NON=C2C(=C1)SCC3=CC=CO3)[N+](=O)[O-]

InChI

InChI=1S/C17H18N4O6S/c1-2-4-14(22)26-8-6-18-12-9-13(28-10-11-5-3-7-25-11)15-16(20-27-19-15)17(12)21(23)24/h3,5,7,9,18H,2,4,6,8,10H2,1H3