
 731006-86-3

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M  END

>  <Chemical Name>
731006-86-3

>  <PubChem CID>
4043841

>  <Formula>
C24H24N2O4S

>  <Molecular Weight>
436.526000

>  <IUPAC Name>
methyl 4-[3-[2-(4-acetamidophenyl)sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzoate

>  <XlogP>
4.100

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=C(N1C2=CC=C(C=C2)C(=O)OC)C)C(=O)CSC3=CC=C(C=C3)NC(=O)C

>  <Isomeric SMILES>
CC1=CC(=C(N1C2=CC=C(C=C2)C(=O)OC)C)C(=O)CSC3=CC=C(C=C3)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C24H24N2O4S/c1-15-13-22(16(2)26(15)20-9-5-18(6-10-20)24(29)30-4)23(28)14-31-21-11-7-19(8-12-21)25-17(3)27/h5-13H,14H2,1-4H3,(H,25,27)

>  <InChI Key>
BCNKQXDDMIBITO-UHFFFAOYSA-N

