2-(3-fluoro-4-methoxyphenyl)-6-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one

C13H11FN2O3S — CID 136954893

IUPAC2-(3-fluoro-4-methoxyphenyl)-6-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(-c2nc3c(c(=O)[nH]2)CS(=O)C3)cc1F
InChIInChI=1S/C13H11FN2O3S/c1-19-11-3-2-7(4-9(11)14)12-15-10-6-20(18)5-8(10)13(17)16-12/h2-4H,5-6H2,1H3,(H,15,16,17)
InChIKeyGHJHDRVQBYUYPG-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.35
Rot. Bonds2

About 2-(3-fluoro-4-methoxyphenyl)-6-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one

2-(3-fluoro-4-methoxyphenyl)-6-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one (PubChem CID 136954893) has the molecular formula C13H11FN2O3S and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-(3-fluoro-4-methoxyphenyl)-6-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-fluoro-4-methoxyphenyl)-6-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
PubChem CID136954893
Molecular FormulaC13H11FN2O3S
Molecular Weight294.31 g/mol
Exact Mass294.05
IUPAC Name2-(3-fluoro-4-methoxyphenyl)-6-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(-c2nc3c(c(=O)[nH]2)CS(=O)C3)cc1F
InChIInChI=1S/C13H11FN2O3S/c1-19-11-3-2-7(4-9(11)14)12-15-10-6-20(18)5-8(10)13(17)16-12/h2-4H,5-6H2,1H3,(H,15,16,17)
InChIKeyGHJHDRVQBYUYPG-UHFFFAOYSA-N
XLogP1.35
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methoxyphenyl)-6-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(3-fluoro-4-methoxyphenyl)-6-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one (CID 136954893) is 2-(3-fluoro-4-methoxyphenyl)-6-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(3-fluoro-4-methoxyphenyl)-6-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(3-fluoro-4-methoxyphenyl)-6-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one is COc1ccc(-c2nc3c(c(=O)[nH]2)CS(=O)C3)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methoxyphenyl)-6-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one?
The InChIKey is GHJHDRVQBYUYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O3S/c1-19-11-3-2-7(4-9(11)14)12-15-10-6-20(18)5-8(10)13(17)16-12/h2-4H,5-6H2,1H3,(H,15,16,17).
What are the key properties of 2-(3-fluoro-4-methoxyphenyl)-6-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one?
2-(3-fluoro-4-methoxyphenyl)-6-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one has a molecular weight of 294.31 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methoxyphenyl)-6-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136954893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).