5-fluoro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]benzoic acid

C14H13FN2O3S — CID 135965394

IUPAC5-fluoro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]benzoic acid
SMILESCCCc1cc(=O)[nH]c(Sc2ccc(F)cc2C(=O)O)n1
InChIInChI=1S/C14H13FN2O3S/c1-2-3-9-7-12(18)17-14(16-9)21-11-5-4-8(15)6-10(11)13(19)20/h4-7H,2-3H2,1H3,(H,19,20)(H,16,17,18)
InChIKeyMUQVFKGWWUFSQY-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.71
Rot. Bonds5

About 5-fluoro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]benzoic acid

5-fluoro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]benzoic acid (PubChem CID 135965394) has the molecular formula C14H13FN2O3S and a molecular weight of 308.33 g/mol. Its IUPAC name is 5-fluoro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]benzoic acid
PubChem CID135965394
Molecular FormulaC14H13FN2O3S
Molecular Weight308.33 g/mol
Exact Mass308.06
IUPAC Name5-fluoro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]benzoic acid
SMILESCCCc1cc(=O)[nH]c(Sc2ccc(F)cc2C(=O)O)n1
InChIInChI=1S/C14H13FN2O3S/c1-2-3-9-7-12(18)17-14(16-9)21-11-5-4-8(15)6-10(11)13(19)20/h4-7H,2-3H2,1H3,(H,19,20)(H,16,17,18)
InChIKeyMUQVFKGWWUFSQY-UHFFFAOYSA-N
XLogP2.71
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]benzoic acid?
The IUPAC name of 5-fluoro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]benzoic acid (CID 135965394) is 5-fluoro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]benzoic acid?
The canonical SMILES for 5-fluoro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]benzoic acid is CCCc1cc(=O)[nH]c(Sc2ccc(F)cc2C(=O)O)n1.
What is the InChIKey of 5-fluoro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]benzoic acid?
The InChIKey is MUQVFKGWWUFSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3S/c1-2-3-9-7-12(18)17-14(16-9)21-11-5-4-8(15)6-10(11)13(19)20/h4-7H,2-3H2,1H3,(H,19,20)(H,16,17,18).
What are the key properties of 5-fluoro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]benzoic acid?
5-fluoro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]benzoic acid has a molecular weight of 308.33 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]benzoic acid is sourced from PubChem (CID 135965394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).