(E)-2-cyano-3-[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]prop-2-enamide

C19H11F3N4O2S — CID 126281968

IUPAC(E)-2-cyano-3-[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]prop-2-enamide
SMILESN#C/C(=C\c1ccc(Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)o1)C(N)=O
InChIInChI=1S/C19H11F3N4O2S/c20-19(21,22)15-9-14(11-4-2-1-3-5-11)25-18(26-15)29-16-7-6-13(28-16)8-12(10-23)17(24)27/h1-9H,(H2,24,27)/b12-8+
InChIKeyXAWGOAYPZYXXDY-XYOKQWHBSA-N
MW416.38 g/mol
LogP4.30
Rot. Bonds5

About (E)-2-cyano-3-[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]prop-2-enamide

(E)-2-cyano-3-[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]prop-2-enamide (PubChem CID 126281968) has the molecular formula C19H11F3N4O2S and a molecular weight of 416.38 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]prop-2-enamide
PubChem CID126281968
Molecular FormulaC19H11F3N4O2S
Molecular Weight416.38 g/mol
Exact Mass416.06
IUPAC Name(E)-2-cyano-3-[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]prop-2-enamide
SMILESN#C/C(=C\c1ccc(Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)o1)C(N)=O
InChIInChI=1S/C19H11F3N4O2S/c20-19(21,22)15-9-14(11-4-2-1-3-5-11)25-18(26-15)29-16-7-6-13(28-16)8-12(10-23)17(24)27/h1-9H,(H2,24,27)/b12-8+
InChIKeyXAWGOAYPZYXXDY-XYOKQWHBSA-N
XLogP4.30
TPSA105.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]prop-2-enamide (CID 126281968) is (E)-2-cyano-3-[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]prop-2-enamide is N#C/C(=C\c1ccc(Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)o1)C(N)=O.
What is the InChIKey of (E)-2-cyano-3-[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]prop-2-enamide?
The InChIKey is XAWGOAYPZYXXDY-XYOKQWHBSA-N. The full InChI is InChI=1S/C19H11F3N4O2S/c20-19(21,22)15-9-14(11-4-2-1-3-5-11)25-18(26-15)29-16-7-6-13(28-16)8-12(10-23)17(24)27/h1-9H,(H2,24,27)/b12-8+.
What are the key properties of (E)-2-cyano-3-[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]prop-2-enamide?
(E)-2-cyano-3-[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]prop-2-enamide has a molecular weight of 416.38 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]prop-2-enamide is sourced from PubChem (CID 126281968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).