[4-[2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]ethanoyl]-2-methylsulfanyl-phenyl] benzoate

Systemtic Name: [4-[2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]ethanoyl]-2-methylsulfanyl-phenyl] benzoate Openeye Name: [4-[2-[[3-(1,3-benzodioxol-5-yl)-1-methyl-propyl]amino]acetyl]-2-methylsulfanyl-phenyl] benzoate CAS Name: benzoic acid [4-[2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]-1-oxoethyl]-2-(methylthio)phenyl] ester IUPAC Name: [4-[2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]acetyl]-2-methylsulfanylphenyl] benzoate Traditional Name: benzoic acid [4-[2-[[3-(1,3-benzodioxol-5-yl)-1-methyl-propyl]amino]acetyl]-2-(methylthio)phenyl] ester Formula: C27H27NO5S MolecularWeight: 477.57198

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCC1=CC2=C(C=C1)OCO2)NCC(=O)C3=CC(=C(C=C3)OC(=O)C4=CC=CC=C4)SC

Isomeric SMILES

CC(CCC1=CC2=C(C=C1)OCO2)NCC(=O)C3=CC(=C(C=C3)OC(=O)C4=CC=CC=C4)SC

InChI

InChI=1S/C27H27NO5S/c1-18(8-9-19-10-12-23-25(14-19)32-17-31-23)28-16-22(29)21-11-13-24(26(15-21)34-2)33-27(30)20-6-4-3-5-7-20/h3-7,10-15,18,28H,8-9,16-17H2,1-2H3