7-(3-methylsulfanylpropanoylamino)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid

Systemtic Name: 7-(3-methylsulfanylpropanoylamino)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid Openeye Name: 7-(3-methylsulfanylpropanoylamino)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid CAS Name: 7-[[3-(methylthio)-1-oxopropyl]amino]-3,4-dihydro-2H-1,5-benzodioxepin-8-carboxylic acid IUPAC Name: 7-(3-methylsulfanylpropanoylamino)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid Traditional Name: 7-[3-(methylthio)propanoylamino]-3,4-dihydro-2H-1,5-benzodioxepin-8-carboxylic acid Formula: C14H17NO5S MolecularWeight: 311.35348

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(=O)NC1=CC2=C(C=C1C(=O)O)OCCCO2

Isomeric SMILES

CSCCC(=O)NC1=CC2=C(C=C1C(=O)O)OCCCO2

InChI

InChI=1S/C14H17NO5S/c1-21-6-3-13(16)15-10-8-12-11(7-9(10)14(17)18)19-4-2-5-20-12/h7-8H,2-6H2,1H3,(H,15,16)(H,17,18)