
 MLS000588327

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M  END

>  <Chemical Name>
MLS000588327

>  <PubChem CID>
1902746

>  <Formula>
C20H16N4OS

>  <Molecular Weight>
360.435000

>  <IUPAC Name>
(E)-2-cyano-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-N-prop-2-enylprop-2-enamide

>  <XlogP>
3.500

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C=CCNC(=O)C(=CC1=CN(N=C1C2=CC=CS2)C3=CC=CC=C3)C#N

>  <Isomeric SMILES>
C=CCNC(=O)/C(=C/C1=CN(N=C1C2=CC=CS2)C3=CC=CC=C3)/C#N

>  <InChI Std. ID>
InChI=1S/C20H16N4OS/c1-2-10-22-20(25)15(13-21)12-16-14-24(17-7-4-3-5-8-17)23-19(16)18-9-6-11-26-18/h2-9,11-12,14H,1,10H2,(H,22,25)/b15-12+

>  <InChI Key>
HTSQIHHCUYPOOO-NTCAYCPXSA-N

