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

C16H11F2N3OS — CID 950218

IUPAC(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-pyridin-3-ylprop-2-enamide
SMILESN#C/C(=C\c1cccnc1)C(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C16H11F2N3OS/c17-16(18)23-14-5-3-13(4-6-14)21-15(22)12(9-19)8-11-2-1-7-20-10-11/h1-8,10,16H,(H,21,22)/b12-8+
InChIKeyOHAATDBKCHHTIB-XYOKQWHBSA-N
MW331.35 g/mol
LogP3.94
Rot. Bonds5

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

(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 950218) has the molecular formula C16H11F2N3OS and a molecular weight of 331.35 g/mol. Its IUPAC name is (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID950218
Molecular FormulaC16H11F2N3OS
Molecular Weight331.35 g/mol
Exact Mass331.06
IUPAC Name(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-pyridin-3-ylprop-2-enamide
SMILESN#C/C(=C\c1cccnc1)C(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C16H11F2N3OS/c17-16(18)23-14-5-3-13(4-6-14)21-15(22)12(9-19)8-11-2-1-7-20-10-11/h1-8,10,16H,(H,21,22)/b12-8+
InChIKeyOHAATDBKCHHTIB-XYOKQWHBSA-N
XLogP3.94
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(4-Aminophenyl)sulfanyl]-5-(trifluoromethyl)-2-pyridinecarbonitrile
CID 1473758
1-[(2-cyano-3-pyridinyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
CID 57392786
(E)-N-[4-(benzenesulfonyl)phenyl]-3-pyridin-3-ylprop-2-enamide
CID 73350708
4-Oxo-6-(pyridin-3-yl)-9-thia-3-azatricyclo[8.4.0.0^{2,7}]tetradeca-1(10),2(7),5,11,13-pentaene-5-carbonitrile
CID 2816444
N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-2-carboxamide
CID 2302878
N-(3-Cyano-4-(methylsulfanyl)phenyl)nicotinamide
CID 2769235
N-[(E)-[1-oxo-1-[4-(trifluoromethylsulfanyl)anilino]propan-2-ylidene]amino]pyridine-4-carboxamide
CID 164623166
N1-phenyl-2-{[5-(trifluoromethyl)-2-pyridyl]thio}acetamide
CID 2744376
(2E)-2-cyano-3-(3-pyridyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 20182170
N-[4-(ethylthio)phenyl]nicotinamide
CID 847808
(E)-N-[4-(3-fluorophenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 70978270
(E)-3-pyridin-3-yl-N-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]prop-2-enamide
CID 70978272

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-pyridin-3-ylprop-2-enamide (CID 950218) is (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-pyridin-3-ylprop-2-enamide is N#C/C(=C\c1cccnc1)C(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is OHAATDBKCHHTIB-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H11F2N3OS/c17-16(18)23-14-5-3-13(4-6-14)21-15(22)12(9-19)8-11-2-1-7-20-10-11/h1-8,10,16H,(H,21,22)/b12-8+.
What are the key properties of (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-pyridin-3-ylprop-2-enamide?
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 331.35 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 950218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).