[5-oxo-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride

C13H12FN3O3S2 — CID 168677868

IUPAC[5-oxo-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1c1nccc(-c2cccs2)n1
InChIInChI=1S/C13H12FN3O3S2/c14-22(19,20)8-9-6-12(18)17(7-9)13-15-4-3-10(16-13)11-2-1-5-21-11/h1-5,9H,6-8H2
InChIKeyRDDCQKGKCUVWTN-UHFFFAOYSA-N
MW341.39 g/mol
LogP1.86
Rot. Bonds4

About [5-oxo-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride

[5-oxo-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168677868) has the molecular formula C13H12FN3O3S2 and a molecular weight of 341.39 g/mol. Its IUPAC name is [5-oxo-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[5-oxo-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168677868
Molecular FormulaC13H12FN3O3S2
Molecular Weight341.39 g/mol
Exact Mass341.03
IUPAC Name[5-oxo-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1c1nccc(-c2cccs2)n1
InChIInChI=1S/C13H12FN3O3S2/c14-22(19,20)8-9-6-12(18)17(7-9)13-15-4-3-10(16-13)11-2-1-5-21-11/h1-5,9H,6-8H2
InChIKeyRDDCQKGKCUVWTN-UHFFFAOYSA-N
XLogP1.86
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[5-oxo-1-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677741
[5-oxo-1-(4-pyridin-2-yl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677787
[1-[4-(4-bromophenyl)pyrimidin-2-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674558
[1-[4-(furan-2-yl)-1,3-thiazol-2-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677780
[1-(5-chloroquinazolin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677864
[1-(5-bromo-4-chloropyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677345
[5-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677509
[1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677843
[1-(3-bromo-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677375
(5-oxo-1-pyridazin-4-ylpyrrolidin-3-yl)methanesulfonyl fluoride
CID 168677760
[1-(6-bromo-1,2,4-triazin-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677351
(5-oxo-1-pyrimidin-2-ylpyrrolidin-3-yl)methanesulfonyl chloride
CID 168674576

Frequently Asked Questions

What is the IUPAC name of [5-oxo-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [5-oxo-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride (CID 168677868) is [5-oxo-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [5-oxo-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [5-oxo-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride is O=C1CC(CS(=O)(=O)F)CN1c1nccc(-c2cccs2)n1.
What is the InChIKey of [5-oxo-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is RDDCQKGKCUVWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3S2/c14-22(19,20)8-9-6-12(18)17(7-9)13-15-4-3-10(16-13)11-2-1-5-21-11/h1-5,9H,6-8H2.
What are the key properties of [5-oxo-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride?
[5-oxo-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 341.39 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-oxo-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168677868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).