
 MLS000553986

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M  END

>  <Chemical Name>
MLS000553986

>  <PubChem CID>
3106024

>  <Formula>
C22H17ClFN5O5S3

>  <Molecular Weight>
582.036000

>  <IUPAC Name>
3-chloro-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-6-fluoro-1-benzothiophene-2-carboxamide

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=S)NC(=O)C3=C(C4=C(S3)C=C(C=C4)F)Cl)OC

>  <Isomeric SMILES>
COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=S)NC(=O)C3=C(C4=C(S3)C=C(C=C4)F)Cl)OC

>  <InChI Std. ID>
InChI=1S/C22H17ClFN5O5S3/c1-33-17-10-16(26-21(27-17)34-2)29-37(31,32)13-6-4-12(5-7-13)25-22(35)28-20(30)19-18(23)14-8-3-11(24)9-15(14)36-19/h3-10H,1-2H3,(H,26,27,29)(H2,25,28,30,35)

>  <InChI Key>
BLHQRAGSVRXADJ-UHFFFAOYSA-N

