2-[(5-bromo-2-fluorophenoxy)methyl]-3H-thieno[3,2-d]pyrimidin-4-one

C13H8BrFN2O2S — CID 136987889

IUPAC2-[(5-bromo-2-fluorophenoxy)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(COc2cc(Br)ccc2F)nc2ccsc12
InChIInChI=1S/C13H8BrFN2O2S/c14-7-1-2-8(15)10(5-7)19-6-11-16-9-3-4-20-12(9)13(18)17-11/h1-5H,6H2,(H,16,17,18)
InChIKeyKKYDSZOEKPIQLM-UHFFFAOYSA-N
MW355.19 g/mol
LogP3.47
Rot. Bonds3

About 2-[(5-bromo-2-fluorophenoxy)methyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[(5-bromo-2-fluorophenoxy)methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 136987889) has the molecular formula C13H8BrFN2O2S and a molecular weight of 355.19 g/mol. Its IUPAC name is 2-[(5-bromo-2-fluorophenoxy)methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(5-bromo-2-fluorophenoxy)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID136987889
Molecular FormulaC13H8BrFN2O2S
Molecular Weight355.19 g/mol
Exact Mass353.95
IUPAC Name2-[(5-bromo-2-fluorophenoxy)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(COc2cc(Br)ccc2F)nc2ccsc12
InChIInChI=1S/C13H8BrFN2O2S/c14-7-1-2-8(15)10(5-7)19-6-11-16-9-3-4-20-12(9)13(18)17-11/h1-5H,6H2,(H,16,17,18)
InChIKeyKKYDSZOEKPIQLM-UHFFFAOYSA-N
XLogP3.47
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.19
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-fluorophenoxy)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(5-bromo-2-fluorophenoxy)methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 136987889) is 2-[(5-bromo-2-fluorophenoxy)methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(5-bromo-2-fluorophenoxy)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(5-bromo-2-fluorophenoxy)methyl]-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]c(COc2cc(Br)ccc2F)nc2ccsc12.
What is the InChIKey of 2-[(5-bromo-2-fluorophenoxy)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is KKYDSZOEKPIQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFN2O2S/c14-7-1-2-8(15)10(5-7)19-6-11-16-9-3-4-20-12(9)13(18)17-11/h1-5H,6H2,(H,16,17,18).
What are the key properties of 2-[(5-bromo-2-fluorophenoxy)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[(5-bromo-2-fluorophenoxy)methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 355.19 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-fluorophenoxy)methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 136987889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).