4-[(6S)-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid

Systemtic Name: 4-[(6S)-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid Openeye Name: 4-[(6S)-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid CAS Name: 4-[(6S)-3-(hexylthio)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid IUPAC Name: 4-[(6S)-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid Traditional Name: 4-[(6S)-3-(hexylthio)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid Formula: C23H24N4O3S MolecularWeight: 436.52666

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCSC1=NC2=C(C3=CC=CC=C3NC(O2)C4=CC=C(C=C4)C(=O)O)N=N1

Isomeric SMILES

CCCCCCSC1=NC2=C(C3=CC=CC=C3N[C@@H](O2)C4=CC=C(C=C4)C(=O)O)N=N1

InChI

InChI=1S/C23H24N4O3S/c1-2-3-4-7-14-31-23-25-21-19(26-27-23)17-8-5-6-9-18(17)24-20(30-21)15-10-12-16(13-11-15)22(28)29/h5-6,8-13,20,24H,2-4,7,14H2,1H3,(H,28,29)/t20-/m0/s1