(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-pyridin-3-ylprop-2-enamide

HCID 950218

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Basic information

CAS: 327979-70-4
Standard SMILES: N#C/C(=C\c1cccnc1)C(=O)Nc1ccc(SC(F)F)cc1
InChIKey: OHAATDBKCHHTIB-XYOKQWHBSA-N
Molecular formula: C16H11F2N3OS
Average molar mass: 331.3 g/mol
Monoisotopic mass: 331.05908948

Names & identifiers

Preferred name: (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-pyridin-3-ylprop-2-enamide
IUPAC: (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-pyridin-3-ylprop-2-enamide

Names & synonyms

(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-pyridin-3-ylprop-2-enamide327979-70-4(2E)-2-cyano-N-{4-[(difluoromethyl)sulfanyl]phenyl}-3-(pyridin-3-yl)prop-2-enamideMLS001165322CHEMBL1419860DTXSID401326744HMS2858F18STL335914AKOS001026286SMR000540008SR-01000029960SR-01000029960-1

Show more names

(E)-2-cyano-N-(4-((difluoromethyl)thio)phenyl)-3-(pyridin-3-yl)acrylamide

Database identifiers

CAS: 327979-70-4
PubChem CID: 950218
DTXSID: DTXSID401326744
ChEMBL: CHEMBL1419860

Properties

Computed structural properties

XLogP: 4.1
Topological polar surface area: 91.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 5
Heavy atoms: 23
Formal charge: 0
Complexity: 481

Experimental & physicochemical properties

Solubility8 [ug/mL] (The mean of the results at pH 7.4)

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