1-butan-2-yl-4-(4-nitrophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

Systemtic Name: 1-butan-2-yl-4-(4-nitrophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione Openeye Name: 4-(4-nitrophenyl)-1-sec-butyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione CAS Name: 1-butan-2-yl-4-(4-nitrophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione IUPAC Name: 1-butan-2-yl-4-(4-nitrophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione Traditional Name: 4-(4-nitrophenyl)-1-sec-butyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-quinone Formula: C16H18N4O4S MolecularWeight: 362.40352

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)N1C2=C(C(SCC(=O)N2)C3=CC=C(C=C3)[N+](=O)[O-])C(=O)N1

Isomeric SMILES

CCC(C)N1C2=C(C(SCC(=O)N2)C3=CC=C(C=C3)[N+](=O)[O-])C(=O)N1

InChI

InChI=1S/C16H18N4O4S/c1-3-9(2)19-15-13(16(22)18-19)14(25-8-12(21)17-15)10-4-6-11(7-5-10)20(23)24/h4-7,9,14H,3,8H2,1-2H3,(H,17,21)(H,18,22)