ethyl 3-[[4-(3-azanyl-3-oxidanylidene-propyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-bromanyl-1-benzofuran-2-carboxylate

Systemtic Name: ethyl 3-[[4-(3-azanyl-3-oxidanylidene-propyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-bromanyl-1-benzofuran-2-carboxylate Openeye Name: ethyl 3-[[4-(3-amino-3-oxo-propyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-bromo-benzofuran-2-carboxylate CAS Name: 3-[[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]thio]methyl]-5-bromo-2-benzofurancarboxylic acid ethyl ester IUPAC Name: ethyl 3-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-bromo-1-benzofuran-2-carboxylate Traditional Name: 3-[[[4-(3-amino-3-keto-propyl)-5-cyclopropyl-1,2,4-triazol-3-yl]thio]methyl]-5-bromo-coumarilic acid ethyl ester Formula: C20H21BrN4O4S MolecularWeight: 493.37414

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C2=C(O1)C=CC(=C2)Br)CSC3=NN=C(N3CCC(=O)N)C4CC4

Isomeric SMILES

CCOC(=O)C1=C(C2=C(O1)C=CC(=C2)Br)CSC3=NN=C(N3CCC(=O)N)C4CC4

InChI

InChI=1S/C20H21BrN4O4S/c1-2-28-19(27)17-14(13-9-12(21)5-6-15(13)29-17)10-30-20-24-23-18(11-3-4-11)25(20)8-7-16(22)26/h5-6,9,11H,2-4,7-8,10H2,1H3,(H2,22,26)