[3-(5-chloropyrimidin-2-yl)oxypyrrolidin-1-yl]-thiophen-3-ylmethanone

C13H12ClN3O2S — CID 119100531

IUPAC[3-(5-chloropyrimidin-2-yl)oxypyrrolidin-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCC(Oc2ncc(Cl)cn2)C1
InChIInChI=1S/C13H12ClN3O2S/c14-10-5-15-13(16-6-10)19-11-1-3-17(7-11)12(18)9-2-4-20-8-9/h2,4-6,8,11H,1,3,7H2
InChIKeyXHLOOHHZJQCVOI-UHFFFAOYSA-N
MW309.78 g/mol
LogP2.48
Rot. Bonds3

About [3-(5-chloropyrimidin-2-yl)oxypyrrolidin-1-yl]-thiophen-3-ylmethanone

[3-(5-chloropyrimidin-2-yl)oxypyrrolidin-1-yl]-thiophen-3-ylmethanone (PubChem CID 119100531) has the molecular formula C13H12ClN3O2S and a molecular weight of 309.78 g/mol. Its IUPAC name is [3-(5-chloropyrimidin-2-yl)oxypyrrolidin-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[3-(5-chloropyrimidin-2-yl)oxypyrrolidin-1-yl]-thiophen-3-ylmethanone
PubChem CID119100531
Molecular FormulaC13H12ClN3O2S
Molecular Weight309.78 g/mol
Exact Mass309.03
IUPAC Name[3-(5-chloropyrimidin-2-yl)oxypyrrolidin-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCC(Oc2ncc(Cl)cn2)C1
InChIInChI=1S/C13H12ClN3O2S/c14-10-5-15-13(16-6-10)19-11-1-3-17(7-11)12(18)9-2-4-20-8-9/h2,4-6,8,11H,1,3,7H2
InChIKeyXHLOOHHZJQCVOI-UHFFFAOYSA-N
XLogP2.48
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.78
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[(3-chloro-4-pyridinyl)oxy]pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 119100261
(2-chlorophenyl)-[3-(5-chloropyrimidin-2-yl)oxypyrrolidin-1-yl]methanone
CID 119100517
(3-chlorophenyl)-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]methanone
CID 122259322
[(3R)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 129491148
[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(4-methoxyphenyl)methanone
CID 122259305
[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(5-hydroxy-3-pyridinyl)methanone
CID 122267298
[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-thiophen-3-ylmethanone
CID 122257905
[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-quinoxalin-6-ylmethanone
CID 119100812
[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 119100780
[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(4-morpholin-4-ylphenyl)methanone
CID 122243582
1-[3-(5-chloropyrimidin-2-yl)oxypyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 121017797
[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(1H-indol-5-yl)methanone
CID 122259448

Frequently Asked Questions

What is the IUPAC name of [3-(5-chloropyrimidin-2-yl)oxypyrrolidin-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [3-(5-chloropyrimidin-2-yl)oxypyrrolidin-1-yl]-thiophen-3-ylmethanone (CID 119100531) is [3-(5-chloropyrimidin-2-yl)oxypyrrolidin-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [3-(5-chloropyrimidin-2-yl)oxypyrrolidin-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [3-(5-chloropyrimidin-2-yl)oxypyrrolidin-1-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1CCC(Oc2ncc(Cl)cn2)C1.
What is the InChIKey of [3-(5-chloropyrimidin-2-yl)oxypyrrolidin-1-yl]-thiophen-3-ylmethanone?
The InChIKey is XHLOOHHZJQCVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2S/c14-10-5-15-13(16-6-10)19-11-1-3-17(7-11)12(18)9-2-4-20-8-9/h2,4-6,8,11H,1,3,7H2.
What are the key properties of [3-(5-chloropyrimidin-2-yl)oxypyrrolidin-1-yl]-thiophen-3-ylmethanone?
[3-(5-chloropyrimidin-2-yl)oxypyrrolidin-1-yl]-thiophen-3-ylmethanone has a molecular weight of 309.78 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-chloropyrimidin-2-yl)oxypyrrolidin-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 119100531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).