11-(2-dimethylaminoethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid; ethanoic acid

Systemtic Name: 11-(2-dimethylaminoethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid; ethanoic acid Openeye Name: acetic acid; 11-(2-dimethylaminoethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid CAS Name: acetic acid; 11-(2-dimethylaminoethylthio)-6,11-dihydrobenzo[c][1]benzoxepin-2-carboxylic acid IUPAC Name: acetic acid; 11-(2-dimethylaminoethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid Traditional Name: acetic acid; 11-(2-dimethylaminoethylthio)-6,11-dihydrobenzo[c][1]benzoxepin-2-carboxylic acid Formula: C21H25NO5S MolecularWeight: 403.4919

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)O.CN(C)CCSC1C2=CC=CC=C2COC3=C1C=C(C=C3)C(=O)O

Isomeric SMILES

CC(=O)O.CN(C)CCSC1C2=CC=CC=C2COC3=C1C=C(C=C3)C(=O)O

InChI

InChI=1S/C19H21NO3S.C2H4O2/c1-20(2)9-10-24-18-15-6-4-3-5-14(15)12-23-17-8-7-13(19(21)22)11-16(17)18;1-2(3)4/h3-8,11,18H,9-10,12H2,1-2H3,(H,21,22);1H3,(H,3,4)