
 MLS000418503

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M  END

>  <Chemical Name>
MLS000418503

>  <PubChem CID>
5997787

>  <Formula>
C21H13N3OS

>  <Molecular Weight>
355.415000

>  <IUPAC Name>
2-[1-[(Z)-3-oxo-1-phenyl-3-thiophen-2-ylprop-1-en-2-yl]pyridin-2-ylidene]propanedinitrile

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C(C=C1)C=C(C(=O)C2=CC=CS2)N3C=CC=CC3=C(C#N)C#N

>  <Isomeric SMILES>
C1=CC=C(C=C1)/C=C(/C(=O)C2=CC=CS2)\N3C=CC=CC3=C(C#N)C#N

>  <InChI Std. ID>
InChI=1S/C21H13N3OS/c22-14-17(15-23)18-9-4-5-11-24(18)19(13-16-7-2-1-3-8-16)21(25)20-10-6-12-26-20/h1-13H/b19-13-

>  <InChI Key>
ACPFNRHMOAPTCY-UYRXBGFRSA-N

