1-[4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]ethanone

C20H20FN3O4S2 — CID 57413809

IUPAC1-[4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Oc2ncnc3c(-c4ccc(S(C)(=O)=O)cc4F)csc23)CC1
InChIInChI=1S/C20H20FN3O4S2/c1-12(25)24-7-5-13(6-8-24)28-20-19-18(22-11-23-20)16(10-29-19)15-4-3-14(9-17(15)21)30(2,26)27/h3-4,9-11,13H,5-8H2,1-2H3
InChIKeyACYGOQXLERRSBQ-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.29
Rot. Bonds4

About 1-[4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]ethanone

1-[4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]ethanone (PubChem CID 57413809) has the molecular formula C20H20FN3O4S2 and a molecular weight of 449.53 g/mol. Its IUPAC name is 1-[4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]ethanone
PubChem CID57413809
Molecular FormulaC20H20FN3O4S2
Molecular Weight449.53 g/mol
Exact Mass449.09
IUPAC Name1-[4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Oc2ncnc3c(-c4ccc(S(C)(=O)=O)cc4F)csc23)CC1
InChIInChI=1S/C20H20FN3O4S2/c1-12(25)24-7-5-13(6-8-24)28-20-19-18(22-11-23-20)16(10-29-19)15-4-3-14(9-17(15)21)30(2,26)27/h3-4,9-11,13H,5-8H2,1-2H3
InChIKeyACYGOQXLERRSBQ-UHFFFAOYSA-N
XLogP3.29
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]ethanone (CID 57413809) is 1-[4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]ethanone is CC(=O)N1CCC(Oc2ncnc3c(-c4ccc(S(C)(=O)=O)cc4F)csc23)CC1.
What is the InChIKey of 1-[4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]ethanone?
The InChIKey is ACYGOQXLERRSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4S2/c1-12(25)24-7-5-13(6-8-24)28-20-19-18(22-11-23-20)16(10-29-19)15-4-3-14(9-17(15)21)30(2,26)27/h3-4,9-11,13H,5-8H2,1-2H3.
What are the key properties of 1-[4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]ethanone?
1-[4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]ethanone has a molecular weight of 449.53 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]ethanone is sourced from PubChem (CID 57413809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).