11-[2-(hexanoylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid

Systemtic Name: 11-[2-(hexanoylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid Openeye Name: 11-[2-(hexanoylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid CAS Name: 11-[2-(1-oxohexylamino)ethylthio]-6,11-dihydrobenzo[c][1]benzoxepin-2-carboxylic acid IUPAC Name: 11-[2-(hexanoylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid Traditional Name: 11-[2-(caproylamino)ethylthio]-6,11-dihydrobenzo[c][1]benzoxepin-2-carboxylic acid Formula: C23H27NO4S MolecularWeight: 413.52978

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(=O)NCCSC1C2=CC=CC=C2COC3=C1C=C(C=C3)C(=O)O

Isomeric SMILES

CCCCCC(=O)NCCSC1C2=CC=CC=C2COC3=C1C=C(C=C3)C(=O)O

InChI

InChI=1S/C23H27NO4S/c1-2-3-4-9-21(25)24-12-13-29-22-18-8-6-5-7-17(18)15-28-20-11-10-16(23(26)27)14-19(20)22/h5-8,10-11,14,22H,2-4,9,12-13,15H2,1H3,(H,24,25)(H,26,27)