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

C13H14ClF3N2O2S2 — CID 166024073

IUPAC5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-methylsulfanylthiolane-2-carboxamide
SMILESCSC1CC(C(=O)Nc2cc(F)c(=O)n(CC(F)F)c2)SC1Cl
InChIInChI=1S/C13H14ClF3N2O2S2/c1-22-8-3-9(23-11(8)14)12(20)18-6-2-7(15)13(21)19(4-6)5-10(16)17/h2,4,8-11H,3,5H2,1H3,(H,18,20)
InChIKeyRJDHRHBTSNPIMO-UHFFFAOYSA-N
MW386.85 g/mol
LogP2.99
Rot. Bonds5

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

5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-methylsulfanylthiolane-2-carboxamide (PubChem CID 166024073) has the molecular formula C13H14ClF3N2O2S2 and a molecular weight of 386.85 g/mol. Its IUPAC name is 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-methylsulfanylthiolane-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-methylsulfanylthiolane-2-carboxamide
PubChem CID166024073
Molecular FormulaC13H14ClF3N2O2S2
Molecular Weight386.85 g/mol
Exact Mass386.01
IUPAC Name5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-methylsulfanylthiolane-2-carboxamide
SMILESCSC1CC(C(=O)Nc2cc(F)c(=O)n(CC(F)F)c2)SC1Cl
InChIInChI=1S/C13H14ClF3N2O2S2/c1-22-8-3-9(23-11(8)14)12(20)18-6-2-7(15)13(21)19(4-6)5-10(16)17/h2,4,8-11H,3,5H2,1H3,(H,18,20)
InChIKeyRJDHRHBTSNPIMO-UHFFFAOYSA-N
XLogP2.99
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.85
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-[2-(4-chlorocyclohexyl)ethynyl]-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide
CID 166024321
4-chloro-5-cyano-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide
CID 166024139
tert-butyl 3-[2-[2-chloro-5-[[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]carbamoyl]thiolan-3-yl]ethynyl]azetidine-1-carboxylate
CID 166024112
5-chloro-2-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-4-N,4-N-dimethylthiolane-2,4-dicarboxamide
CID 166024244
4-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridin-2-yl)ethynyl]-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide
CID 166024019
5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-methylsulfanylthiophene-2-carboxamide
CID 146323308
5-acetamido-4-chloro-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]thiolane-2-carboxamide
CID 166024240
N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-3,4-dimethyl-5-(trifluoromethyl)-2,3-dihydrothiophene-2-carboxamide
CID 163987137
4-chloro-N-[1-(2,2-difluoroethyl)-5-(1-methylimidazolidin-2-yl)-6-oxo-3-pyridinyl]-5-(trifluoromethyl)thiolane-2-carboxamide
CID 166024092
2-(difluoromethyl)-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-1,3-thiazolidine-5-carboxamide
CID 166024385
4,5-dichloro-N-(1,5-dimethyl-6-oxo-3-pyridinyl)thiolane-2-carboxamide
CID 166024317
4-chloro-N-[1-(2,2-difluoroethyl)-5-(1,3-oxazolidin-5-yl)-6-oxo-3-pyridinyl]-5-(trifluoromethyl)thiolane-2-carboxamide
CID 166024279

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-methylsulfanylthiolane-2-carboxamide?
The IUPAC name of 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-methylsulfanylthiolane-2-carboxamide (CID 166024073) is 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-methylsulfanylthiolane-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-methylsulfanylthiolane-2-carboxamide?
The canonical SMILES for 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-methylsulfanylthiolane-2-carboxamide is CSC1CC(C(=O)Nc2cc(F)c(=O)n(CC(F)F)c2)SC1Cl.
What is the InChIKey of 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-methylsulfanylthiolane-2-carboxamide?
The InChIKey is RJDHRHBTSNPIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N2O2S2/c1-22-8-3-9(23-11(8)14)12(20)18-6-2-7(15)13(21)19(4-6)5-10(16)17/h2,4,8-11H,3,5H2,1H3,(H,18,20).
What are the key properties of 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-methylsulfanylthiolane-2-carboxamide?
5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-methylsulfanylthiolane-2-carboxamide has a molecular weight of 386.85 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-methylsulfanylthiolane-2-carboxamide is sourced from PubChem (CID 166024073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).