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

C15H12F2N2OS — CID 2309569

IUPAC(E)-3-[4-(difluoromethylsulfanyl)phenyl]-N-pyridin-3-ylprop-2-enamide
SMILESO=C(/C=C/c1ccc(SC(F)F)cc1)Nc1cccnc1
InChIInChI=1S/C15H12F2N2OS/c16-15(17)21-13-6-3-11(4-7-13)5-8-14(20)19-12-2-1-9-18-10-12/h1-10,15H,(H,19,20)/b8-5+
InChIKeyDSTCQPYWIPUQQR-VMPITWQZSA-N
MW306.34 g/mol
LogP4.05
Rot. Bonds5

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

(E)-3-[4-(difluoromethylsulfanyl)phenyl]-N-pyridin-3-ylprop-2-enamide (PubChem CID 2309569) has the molecular formula C15H12F2N2OS and a molecular weight of 306.34 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethylsulfanyl)phenyl]-N-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethylsulfanyl)phenyl]-N-pyridin-3-ylprop-2-enamide
PubChem CID2309569
Molecular FormulaC15H12F2N2OS
Molecular Weight306.34 g/mol
Exact Mass306.06
IUPAC Name(E)-3-[4-(difluoromethylsulfanyl)phenyl]-N-pyridin-3-ylprop-2-enamide
SMILESO=C(/C=C/c1ccc(SC(F)F)cc1)Nc1cccnc1
InChIInChI=1S/C15H12F2N2OS/c16-15(17)21-13-6-3-11(4-7-13)5-8-14(20)19-12-2-1-9-18-10-12/h1-10,15H,(H,19,20)/b8-5+
InChIKeyDSTCQPYWIPUQQR-VMPITWQZSA-N
XLogP4.05
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(E)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzoate
CID 26592488
3-[4-(difluoromethylsulfanyl)phenyl]-N-pyridin-1-ium-2-ylprop-2-enamide
CID 4746768
N-[4-(diethylamino)phenyl]-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide
CID 4523010
N-cyclopropyl-4-[(E)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzamide
CID 35556282
(E)-3-(2-anilinopyrimidin-5-yl)-N-pyridin-3-ylprop-2-enamide
CID 126493187
(E)-3-(3-chlorophenyl)-N-pyridin-3-ylprop-2-enamide
CID 6073794
3-(1,3-benzodioxol-5-yl)-N-pyridin-3-ylprop-2-enamide
CID 694814
(E)-3-(2-ethoxypyrimidin-5-yl)-N-pyridin-3-ylprop-2-enamide
CID 110488978
3-(2,6-dichlorophenyl)-N-pyridin-3-ylprop-2-enamide
CID 5211022
(E)-N-pyridin-3-yl-3-thiophen-2-ylprop-2-enamide
CID 879707
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-pyridin-3-ylprop-2-enamide
CID 33314257
N-(3-methylphenyl)-3-pyridin-3-ylprop-2-enamide
CID 71899114

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethylsulfanyl)phenyl]-N-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-3-[4-(difluoromethylsulfanyl)phenyl]-N-pyridin-3-ylprop-2-enamide (CID 2309569) is (E)-3-[4-(difluoromethylsulfanyl)phenyl]-N-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-3-[4-(difluoromethylsulfanyl)phenyl]-N-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-3-[4-(difluoromethylsulfanyl)phenyl]-N-pyridin-3-ylprop-2-enamide is O=C(/C=C/c1ccc(SC(F)F)cc1)Nc1cccnc1.
What is the InChIKey of (E)-3-[4-(difluoromethylsulfanyl)phenyl]-N-pyridin-3-ylprop-2-enamide?
The InChIKey is DSTCQPYWIPUQQR-VMPITWQZSA-N. The full InChI is InChI=1S/C15H12F2N2OS/c16-15(17)21-13-6-3-11(4-7-13)5-8-14(20)19-12-2-1-9-18-10-12/h1-10,15H,(H,19,20)/b8-5+.
What are the key properties of (E)-3-[4-(difluoromethylsulfanyl)phenyl]-N-pyridin-3-ylprop-2-enamide?
(E)-3-[4-(difluoromethylsulfanyl)phenyl]-N-pyridin-3-ylprop-2-enamide has a molecular weight of 306.34 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethylsulfanyl)phenyl]-N-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 2309569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).