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

Systemtic Name: 4-(4-bromophenyl)-1-octan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione Openeye Name: 4-(4-bromophenyl)-1-(1-methylheptyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione CAS Name: 4-(4-bromophenyl)-1-octan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione IUPAC Name: 4-(4-bromophenyl)-1-octan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione Traditional Name: 4-(4-bromophenyl)-1-(1-methylheptyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-quinone Formula: C20H26BrN3O2S MolecularWeight: 452.40834

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC(C)N1C2=C(C(SCC(=O)N2)C3=CC=C(C=C3)Br)C(=O)N1

Isomeric SMILES

CCCCCCC(C)N1C2=C(C(SCC(=O)N2)C3=CC=C(C=C3)Br)C(=O)N1

InChI

InChI=1S/C20H26BrN3O2S/c1-3-4-5-6-7-13(2)24-19-17(20(26)23-24)18(27-12-16(25)22-19)14-8-10-15(21)11-9-14/h8-11,13,18H,3-7,12H2,1-2H3,(H,22,25)(H,23,26)