4-chloro-5-cyano-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide

C13H11ClF3N3O2S — CID 166024139

IUPAC4-chloro-5-cyano-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide
SMILESN#CC1SC(C(=O)Nc2cc(F)c(=O)n(CC(F)F)c2)CC1Cl
InChIInChI=1S/C13H11ClF3N3O2S/c14-7-2-9(23-10(7)3-18)12(21)19-6-1-8(15)13(22)20(4-6)5-11(16)17/h1,4,7,9-11H,2,5H2,(H,19,21)
InChIKeyJUYNKPHYBHKDOM-UHFFFAOYSA-N
MW365.76 g/mol
LogP2.20
Rot. Bonds4

About 4-chloro-5-cyano-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide

4-chloro-5-cyano-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide (PubChem CID 166024139) has the molecular formula C13H11ClF3N3O2S and a molecular weight of 365.76 g/mol. Its IUPAC name is 4-chloro-5-cyano-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide.

Molecular Properties

Compound Name4-chloro-5-cyano-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide
PubChem CID166024139
Molecular FormulaC13H11ClF3N3O2S
Molecular Weight365.76 g/mol
Exact Mass365.02
IUPAC Name4-chloro-5-cyano-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide
SMILESN#CC1SC(C(=O)Nc2cc(F)c(=O)n(CC(F)F)c2)CC1Cl
InChIInChI=1S/C13H11ClF3N3O2S/c14-7-2-9(23-10(7)3-18)12(21)19-6-1-8(15)13(22)20(4-6)5-11(16)17/h1,4,7,9-11H,2,5H2,(H,19,21)
InChIKeyJUYNKPHYBHKDOM-UHFFFAOYSA-N
XLogP2.20
TPSA74.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.76
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-cyano-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide?
The IUPAC name of 4-chloro-5-cyano-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide (CID 166024139) is 4-chloro-5-cyano-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide.
What is the SMILES notation for 4-chloro-5-cyano-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide?
The canonical SMILES for 4-chloro-5-cyano-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide is N#CC1SC(C(=O)Nc2cc(F)c(=O)n(CC(F)F)c2)CC1Cl.
What is the InChIKey of 4-chloro-5-cyano-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide?
The InChIKey is JUYNKPHYBHKDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N3O2S/c14-7-2-9(23-10(7)3-18)12(21)19-6-1-8(15)13(22)20(4-6)5-11(16)17/h1,4,7,9-11H,2,5H2,(H,19,21).
What are the key properties of 4-chloro-5-cyano-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide?
4-chloro-5-cyano-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide has a molecular weight of 365.76 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-cyano-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide is sourced from PubChem (CID 166024139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).