[2,6-difluoro-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid

C13H11BF2N2O3S — CID 171526825

IUPAC[2,6-difluoro-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid
SMILESO=c1[nH]c(-c2cc(F)c(B(O)O)c(F)c2)nc2c1CSCC2
InChIInChI=1S/C13H11BF2N2O3S/c15-8-3-6(4-9(16)11(8)14(20)21)12-17-10-1-2-22-5-7(10)13(19)18-12/h3-4,20-21H,1-2,5H2,(H,17,18,19)
InChIKeyWABCLNATGOEXGL-UHFFFAOYSA-N
MW324.12 g/mol
LogP0.18
Rot. Bonds2

About [2,6-difluoro-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid

[2,6-difluoro-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid (PubChem CID 171526825) has the molecular formula C13H11BF2N2O3S and a molecular weight of 324.12 g/mol. Its IUPAC name is [2,6-difluoro-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[2,6-difluoro-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid
PubChem CID171526825
Molecular FormulaC13H11BF2N2O3S
Molecular Weight324.12 g/mol
Exact Mass324.06
IUPAC Name[2,6-difluoro-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid
SMILESO=c1[nH]c(-c2cc(F)c(B(O)O)c(F)c2)nc2c1CSCC2
InChIInChI=1S/C13H11BF2N2O3S/c15-8-3-6(4-9(16)11(8)14(20)21)12-17-10-1-2-22-5-7(10)13(19)18-12/h3-4,20-21H,1-2,5H2,(H,17,18,19)
InChIKeyWABCLNATGOEXGL-UHFFFAOYSA-N
XLogP0.18
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.12
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[3-hydroxy-4-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]phenyl]boronic acid
CID 171526641
[6-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]-3-pyridinyl]boronic acid
CID 171526748
[3-cyano-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid
CID 171526729
[3-methoxy-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid
CID 171526660
2-[6-(6-bromo-3-pyridinyl)-3-pyridinyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
CID 171526810
2-(4-bromo-3-methoxyphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
CID 171526753
2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
CID 171526650
2-[4-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
CID 171526726
2-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136889662
2-(3-fluoro-5-hydroxyphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696424
2-[2-[3-cyano-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]propan-2-yloxy]ethylcarbamic acid
CID 177334052
6-acetyl-2-(4-fluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135542344

Frequently Asked Questions

What is the IUPAC name of [2,6-difluoro-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid?
The IUPAC name of [2,6-difluoro-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid (CID 171526825) is [2,6-difluoro-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid.
What is the SMILES notation for [2,6-difluoro-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid?
The canonical SMILES for [2,6-difluoro-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid is O=c1[nH]c(-c2cc(F)c(B(O)O)c(F)c2)nc2c1CSCC2.
What is the InChIKey of [2,6-difluoro-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid?
The InChIKey is WABCLNATGOEXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BF2N2O3S/c15-8-3-6(4-9(16)11(8)14(20)21)12-17-10-1-2-22-5-7(10)13(19)18-12/h3-4,20-21H,1-2,5H2,(H,17,18,19).
What are the key properties of [2,6-difluoro-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid?
[2,6-difluoro-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid has a molecular weight of 324.12 g/mol, XLogP of 0.18, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-difluoro-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid is sourced from PubChem (CID 171526825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).