4-(4-fluoro-3-methoxyphenyl)-1,3,4,5-tetrahydrothiochromeno[4,3-d]pyrimidin-2-one

C18H15FN2O2S — CID 46834979

IUPAC4-(4-fluoro-3-methoxyphenyl)-1,3,4,5-tetrahydrothiochromeno[4,3-d]pyrimidin-2-one
SMILESCOc1cc(C2NC(=O)NC3=C2CSc2ccccc23)ccc1F
InChIInChI=1S/C18H15FN2O2S/c1-23-14-8-10(6-7-13(14)19)16-12-9-24-15-5-3-2-4-11(15)17(12)21-18(22)20-16/h2-8,16H,9H2,1H3,(H2,20,21,22)
InChIKeyHLYMSONKCYVQBZ-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.71
Rot. Bonds2

About 4-(4-fluoro-3-methoxyphenyl)-1,3,4,5-tetrahydrothiochromeno[4,3-d]pyrimidin-2-one

4-(4-fluoro-3-methoxyphenyl)-1,3,4,5-tetrahydrothiochromeno[4,3-d]pyrimidin-2-one (PubChem CID 46834979) has the molecular formula C18H15FN2O2S and a molecular weight of 342.40 g/mol. Its IUPAC name is 4-(4-fluoro-3-methoxyphenyl)-1,3,4,5-tetrahydrothiochromeno[4,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name4-(4-fluoro-3-methoxyphenyl)-1,3,4,5-tetrahydrothiochromeno[4,3-d]pyrimidin-2-one
PubChem CID46834979
Molecular FormulaC18H15FN2O2S
Molecular Weight342.40 g/mol
Exact Mass342.08
IUPAC Name4-(4-fluoro-3-methoxyphenyl)-1,3,4,5-tetrahydrothiochromeno[4,3-d]pyrimidin-2-one
SMILESCOc1cc(C2NC(=O)NC3=C2CSc2ccccc23)ccc1F
InChIInChI=1S/C18H15FN2O2S/c1-23-14-8-10(6-7-13(14)19)16-12-9-24-15-5-3-2-4-11(15)17(12)21-18(22)20-16/h2-8,16H,9H2,1H3,(H2,20,21,22)
InChIKeyHLYMSONKCYVQBZ-UHFFFAOYSA-N
XLogP3.71
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-3-methoxyphenyl)-1,3,4,5-tetrahydrothiochromeno[4,3-d]pyrimidin-2-one?
The IUPAC name of 4-(4-fluoro-3-methoxyphenyl)-1,3,4,5-tetrahydrothiochromeno[4,3-d]pyrimidin-2-one (CID 46834979) is 4-(4-fluoro-3-methoxyphenyl)-1,3,4,5-tetrahydrothiochromeno[4,3-d]pyrimidin-2-one.
What is the SMILES notation for 4-(4-fluoro-3-methoxyphenyl)-1,3,4,5-tetrahydrothiochromeno[4,3-d]pyrimidin-2-one?
The canonical SMILES for 4-(4-fluoro-3-methoxyphenyl)-1,3,4,5-tetrahydrothiochromeno[4,3-d]pyrimidin-2-one is COc1cc(C2NC(=O)NC3=C2CSc2ccccc23)ccc1F.
What is the InChIKey of 4-(4-fluoro-3-methoxyphenyl)-1,3,4,5-tetrahydrothiochromeno[4,3-d]pyrimidin-2-one?
The InChIKey is HLYMSONKCYVQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O2S/c1-23-14-8-10(6-7-13(14)19)16-12-9-24-15-5-3-2-4-11(15)17(12)21-18(22)20-16/h2-8,16H,9H2,1H3,(H2,20,21,22).
What are the key properties of 4-(4-fluoro-3-methoxyphenyl)-1,3,4,5-tetrahydrothiochromeno[4,3-d]pyrimidin-2-one?
4-(4-fluoro-3-methoxyphenyl)-1,3,4,5-tetrahydrothiochromeno[4,3-d]pyrimidin-2-one has a molecular weight of 342.40 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-3-methoxyphenyl)-1,3,4,5-tetrahydrothiochromeno[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 46834979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).