4-[2-(7-methylbenzo[f][1,3]benzodioxol-6-yl)sulfanylethanoylamino]benzoic acid

Systemtic Name: 4-[2-(7-methylbenzo[f][1,3]benzodioxol-6-yl)sulfanylethanoylamino]benzoic acid Openeye Name: 4-[[2-(7-methylbenzo[f][1,3]benzodioxol-6-yl)sulfanylacetyl]amino]benzoic acid CAS Name: 4-[[2-[(7-methyl-6-benzo[f][1,3]benzodioxolyl)thio]-1-oxoethyl]amino]benzoic acid IUPAC Name: 4-[[2-(7-methylbenzo[f][1,3]benzodioxol-6-yl)sulfanylacetyl]amino]benzoic acid Traditional Name: 4-[[2-[(7-methylbenzo[f][1,3]benzodioxol-6-yl)thio]acetyl]amino]benzoic acid Formula: C21H17NO5S MolecularWeight: 395.42838

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C2C=C3C(=CC2=C1)OCO3)SCC(=O)NC4=CC=C(C=C4)C(=O)O

Isomeric SMILES

CC1=C(C=C2C=C3C(=CC2=C1)OCO3)SCC(=O)NC4=CC=C(C=C4)C(=O)O

InChI

InChI=1S/C21H17NO5S/c1-12-6-14-7-17-18(27-11-26-17)8-15(14)9-19(12)28-10-20(23)22-16-4-2-13(3-5-16)21(24)25/h2-9H,10-11H2,1H3,(H,22,23)(H,24,25)