5-chloro-2-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-4-N,4-N-dimethylthiolane-2,4-dicarboxamide

C15H18ClF2N3O3S — CID 166024244

IUPAC5-chloro-2-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-4-N,4-N-dimethylthiolane-2,4-dicarboxamide
SMILESCN(C)C(=O)C1CC(C(=O)Nc2cc(F)c(=O)n(CCF)c2)SC1Cl
InChIInChI=1S/C15H18ClF2N3O3S/c1-20(2)14(23)9-6-11(25-12(9)16)13(22)19-8-5-10(18)15(24)21(7-8)4-3-17/h5,7,9,11-12H,3-4,6H2,1-2H3,(H,19,22)
InChIKeyUGAKMYFXDHIQCN-UHFFFAOYSA-N
MW393.84 g/mol
LogP1.67
Rot. Bonds5

About 5-chloro-2-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-4-N,4-N-dimethylthiolane-2,4-dicarboxamide

5-chloro-2-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-4-N,4-N-dimethylthiolane-2,4-dicarboxamide (PubChem CID 166024244) has the molecular formula C15H18ClF2N3O3S and a molecular weight of 393.84 g/mol. Its IUPAC name is 5-chloro-2-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-4-N,4-N-dimethylthiolane-2,4-dicarboxamide.

Molecular Properties

Compound Name5-chloro-2-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-4-N,4-N-dimethylthiolane-2,4-dicarboxamide
PubChem CID166024244
Molecular FormulaC15H18ClF2N3O3S
Molecular Weight393.84 g/mol
Exact Mass393.07
IUPAC Name5-chloro-2-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-4-N,4-N-dimethylthiolane-2,4-dicarboxamide
SMILESCN(C)C(=O)C1CC(C(=O)Nc2cc(F)c(=O)n(CCF)c2)SC1Cl
InChIInChI=1S/C15H18ClF2N3O3S/c1-20(2)14(23)9-6-11(25-12(9)16)13(22)19-8-5-10(18)15(24)21(7-8)4-3-17/h5,7,9,11-12H,3-4,6H2,1-2H3,(H,19,22)
InChIKeyUGAKMYFXDHIQCN-UHFFFAOYSA-N
XLogP1.67
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.84
LogP ≤ 51.67
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 5-chloro-2-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-4-N,4-N-dimethylthiolane-2,4-dicarboxamide?
The IUPAC name of 5-chloro-2-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-4-N,4-N-dimethylthiolane-2,4-dicarboxamide (CID 166024244) is 5-chloro-2-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-4-N,4-N-dimethylthiolane-2,4-dicarboxamide.
What is the SMILES notation for 5-chloro-2-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-4-N,4-N-dimethylthiolane-2,4-dicarboxamide?
The canonical SMILES for 5-chloro-2-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-4-N,4-N-dimethylthiolane-2,4-dicarboxamide is CN(C)C(=O)C1CC(C(=O)Nc2cc(F)c(=O)n(CCF)c2)SC1Cl.
What is the InChIKey of 5-chloro-2-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-4-N,4-N-dimethylthiolane-2,4-dicarboxamide?
The InChIKey is UGAKMYFXDHIQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF2N3O3S/c1-20(2)14(23)9-6-11(25-12(9)16)13(22)19-8-5-10(18)15(24)21(7-8)4-3-17/h5,7,9,11-12H,3-4,6H2,1-2H3,(H,19,22).
What are the key properties of 5-chloro-2-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-4-N,4-N-dimethylthiolane-2,4-dicarboxamide?
5-chloro-2-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-4-N,4-N-dimethylthiolane-2,4-dicarboxamide has a molecular weight of 393.84 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-4-N,4-N-dimethylthiolane-2,4-dicarboxamide is sourced from PubChem (CID 166024244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).