5-[[2-(difluoromethoxy)-3-fluoroanilino]-sulfanylmethyl]-4-hydroxy-2,3-dihydro-1H-pyridin-6-one

C13H13F3N2O3S — CID 155714493

IUPAC5-[[2-(difluoromethoxy)-3-fluoroanilino]-sulfanylmethyl]-4-hydroxy-2,3-dihydro-1H-pyridin-6-one
SMILESO=C1NCCC(O)=C1C(S)Nc1cccc(F)c1OC(F)F
InChIInChI=1S/C13H13F3N2O3S/c14-6-2-1-3-7(10(6)21-13(15)16)18-12(22)9-8(19)4-5-17-11(9)20/h1-3,12-13,18-19,22H,4-5H2,(H,17,20)
InChIKeyIAFVCTDBYSWYND-UHFFFAOYSA-N
MW334.32 g/mol
LogP2.43
Rot. Bonds5

About 5-[[2-(difluoromethoxy)-3-fluoroanilino]-sulfanylmethyl]-4-hydroxy-2,3-dihydro-1H-pyridin-6-one

5-[[2-(difluoromethoxy)-3-fluoroanilino]-sulfanylmethyl]-4-hydroxy-2,3-dihydro-1H-pyridin-6-one (PubChem CID 155714493) has the molecular formula C13H13F3N2O3S and a molecular weight of 334.32 g/mol. Its IUPAC name is 5-[[2-(difluoromethoxy)-3-fluoroanilino]-sulfanylmethyl]-4-hydroxy-2,3-dihydro-1H-pyridin-6-one.

Molecular Properties

Compound Name5-[[2-(difluoromethoxy)-3-fluoroanilino]-sulfanylmethyl]-4-hydroxy-2,3-dihydro-1H-pyridin-6-one
PubChem CID155714493
Molecular FormulaC13H13F3N2O3S
Molecular Weight334.32 g/mol
Exact Mass334.06
IUPAC Name5-[[2-(difluoromethoxy)-3-fluoroanilino]-sulfanylmethyl]-4-hydroxy-2,3-dihydro-1H-pyridin-6-one
SMILESO=C1NCCC(O)=C1C(S)Nc1cccc(F)c1OC(F)F
InChIInChI=1S/C13H13F3N2O3S/c14-6-2-1-3-7(10(6)21-13(15)16)18-12(22)9-8(19)4-5-17-11(9)20/h1-3,12-13,18-19,22H,4-5H2,(H,17,20)
InChIKeyIAFVCTDBYSWYND-UHFFFAOYSA-N
XLogP2.43
TPSA70.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(difluoromethoxy)-3-fluoroanilino]-sulfanylmethyl]-4-hydroxy-2,3-dihydro-1H-pyridin-6-one?
The IUPAC name of 5-[[2-(difluoromethoxy)-3-fluoroanilino]-sulfanylmethyl]-4-hydroxy-2,3-dihydro-1H-pyridin-6-one (CID 155714493) is 5-[[2-(difluoromethoxy)-3-fluoroanilino]-sulfanylmethyl]-4-hydroxy-2,3-dihydro-1H-pyridin-6-one.
What is the SMILES notation for 5-[[2-(difluoromethoxy)-3-fluoroanilino]-sulfanylmethyl]-4-hydroxy-2,3-dihydro-1H-pyridin-6-one?
The canonical SMILES for 5-[[2-(difluoromethoxy)-3-fluoroanilino]-sulfanylmethyl]-4-hydroxy-2,3-dihydro-1H-pyridin-6-one is O=C1NCCC(O)=C1C(S)Nc1cccc(F)c1OC(F)F.
What is the InChIKey of 5-[[2-(difluoromethoxy)-3-fluoroanilino]-sulfanylmethyl]-4-hydroxy-2,3-dihydro-1H-pyridin-6-one?
The InChIKey is IAFVCTDBYSWYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3S/c14-6-2-1-3-7(10(6)21-13(15)16)18-12(22)9-8(19)4-5-17-11(9)20/h1-3,12-13,18-19,22H,4-5H2,(H,17,20).
What are the key properties of 5-[[2-(difluoromethoxy)-3-fluoroanilino]-sulfanylmethyl]-4-hydroxy-2,3-dihydro-1H-pyridin-6-one?
5-[[2-(difluoromethoxy)-3-fluoroanilino]-sulfanylmethyl]-4-hydroxy-2,3-dihydro-1H-pyridin-6-one has a molecular weight of 334.32 g/mol, XLogP of 2.43, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(difluoromethoxy)-3-fluoroanilino]-sulfanylmethyl]-4-hydroxy-2,3-dihydro-1H-pyridin-6-one is sourced from PubChem (CID 155714493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).