
 MLS-0435426.0001

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M  END

>  <Chemical Name>
MLS-0435426.0001

>  <PubChem CID>
4362054

>  <Formula>
C24H21N3O5S2

>  <Molecular Weight>
495.568000

>  <IUPAC Name>
4-[[2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCOC1=CC=C(C=C1)NC(=O)CSC2=NC3=C(C(=O)N2CC4=CC=C(C=C4)C(=O)O)SC=C3

>  <Isomeric SMILES>
CCOC1=CC=C(C=C1)NC(=O)CSC2=NC3=C(C(=O)N2CC4=CC=C(C=C4)C(=O)O)SC=C3

>  <InChI Std. ID>
InChI=1S/C24H21N3O5S2/c1-2-32-18-9-7-17(8-10-18)25-20(28)14-34-24-26-19-11-12-33-21(19)22(29)27(24)13-15-3-5-16(6-4-15)23(30)31/h3-12H,2,13-14H2,1H3,(H,25,28)(H,30,31)

>  <InChI Key>
CKNCJMOHYJHECA-UHFFFAOYSA-N

