5-acetamido-4-chloro-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]thiolane-2-carboxamide

C14H16ClF2N3O3S — CID 166024240

IUPAC5-acetamido-4-chloro-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]thiolane-2-carboxamide
SMILESCC(=O)NC1SC(C(=O)Nc2cc(F)c(=O)n(CCF)c2)CC1Cl
InChIInChI=1S/C14H16ClF2N3O3S/c1-7(21)18-13-9(15)5-11(24-13)12(22)19-8-4-10(17)14(23)20(6-8)3-2-16/h4,6,9,11,13H,2-3,5H2,1H3,(H,18,21)(H,19,22)
InChIKeyIYCMCEKXLWXGJH-UHFFFAOYSA-N
MW379.82 g/mol
LogP1.47
Rot. Bonds5

About 5-acetamido-4-chloro-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]thiolane-2-carboxamide

5-acetamido-4-chloro-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]thiolane-2-carboxamide (PubChem CID 166024240) has the molecular formula C14H16ClF2N3O3S and a molecular weight of 379.82 g/mol. Its IUPAC name is 5-acetamido-4-chloro-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]thiolane-2-carboxamide.

Molecular Properties

Compound Name5-acetamido-4-chloro-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]thiolane-2-carboxamide
PubChem CID166024240
Molecular FormulaC14H16ClF2N3O3S
Molecular Weight379.82 g/mol
Exact Mass379.06
IUPAC Name5-acetamido-4-chloro-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]thiolane-2-carboxamide
SMILESCC(=O)NC1SC(C(=O)Nc2cc(F)c(=O)n(CCF)c2)CC1Cl
InChIInChI=1S/C14H16ClF2N3O3S/c1-7(21)18-13-9(15)5-11(24-13)12(22)19-8-4-10(17)14(23)20(6-8)3-2-16/h4,6,9,11,13H,2-3,5H2,1H3,(H,18,21)(H,19,22)
InChIKeyIYCMCEKXLWXGJH-UHFFFAOYSA-N
XLogP1.47
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.82
LogP ≤ 51.47
H-Bond Donors ≤ 52
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-acetamido-4-chloro-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]thiolane-2-carboxamide?
The IUPAC name of 5-acetamido-4-chloro-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]thiolane-2-carboxamide (CID 166024240) is 5-acetamido-4-chloro-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]thiolane-2-carboxamide.
What is the SMILES notation for 5-acetamido-4-chloro-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]thiolane-2-carboxamide?
The canonical SMILES for 5-acetamido-4-chloro-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]thiolane-2-carboxamide is CC(=O)NC1SC(C(=O)Nc2cc(F)c(=O)n(CCF)c2)CC1Cl.
What is the InChIKey of 5-acetamido-4-chloro-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]thiolane-2-carboxamide?
The InChIKey is IYCMCEKXLWXGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF2N3O3S/c1-7(21)18-13-9(15)5-11(24-13)12(22)19-8-4-10(17)14(23)20(6-8)3-2-16/h4,6,9,11,13H,2-3,5H2,1H3,(H,18,21)(H,19,22).
What are the key properties of 5-acetamido-4-chloro-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]thiolane-2-carboxamide?
5-acetamido-4-chloro-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]thiolane-2-carboxamide has a molecular weight of 379.82 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-4-chloro-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]thiolane-2-carboxamide is sourced from PubChem (CID 166024240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).