2-[1-[1-(3-fluorophenyl)ethyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid

C14H13FN2O3S — CID 62405048

IUPAC2-[1-[1-(3-fluorophenyl)ethyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESCC(c1cccc(F)c1)n1ccc(=O)nc1SCC(=O)O
InChIInChI=1S/C14H13FN2O3S/c1-9(10-3-2-4-11(15)7-10)17-6-5-12(18)16-14(17)21-8-13(19)20/h2-7,9H,8H2,1H3,(H,19,20)
InChIKeyDOZXOELYMJQYIG-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.17
Rot. Bonds5

About 2-[1-[1-(3-fluorophenyl)ethyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid

2-[1-[1-(3-fluorophenyl)ethyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid (PubChem CID 62405048) has the molecular formula C14H13FN2O3S and a molecular weight of 308.33 g/mol. Its IUPAC name is 2-[1-[1-(3-fluorophenyl)ethyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[1-(3-fluorophenyl)ethyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
PubChem CID62405048
Molecular FormulaC14H13FN2O3S
Molecular Weight308.33 g/mol
Exact Mass308.06
IUPAC Name2-[1-[1-(3-fluorophenyl)ethyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESCC(c1cccc(F)c1)n1ccc(=O)nc1SCC(=O)O
InChIInChI=1S/C14H13FN2O3S/c1-9(10-3-2-4-11(15)7-10)17-6-5-12(18)16-14(17)21-8-13(19)20/h2-7,9H,8H2,1H3,(H,19,20)
InChIKeyDOZXOELYMJQYIG-UHFFFAOYSA-N
XLogP2.17
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-oxo-1-pentan-2-ylpyrimidin-2-yl)sulfanylacetic acid
CID 62403638
2-[1-(4-methoxybutan-2-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 64604729
2-[4-oxo-1-(1-thiophen-2-ylpropan-2-yl)pyrimidin-2-yl]sulfanylacetic acid
CID 63292054
2-[1-(dicyclopropylmethyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62403816
2-[1-(2,6-difluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62403472
2-[1-(2,5-difluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62404159
2-[1-(1-morpholin-4-ylpropan-2-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62404524
2-[1-(4-fluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62404177
2-[1-(1-cyclohexylpropyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62407401
(3R)-3-(3-fluorophenyl)butanoic acid
CID 28791547
2-[1-(3-iodophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62403288
2-[[4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43148552

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(3-fluorophenyl)ethyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[1-(3-fluorophenyl)ethyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid (CID 62405048) is 2-[1-[1-(3-fluorophenyl)ethyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[1-(3-fluorophenyl)ethyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[1-(3-fluorophenyl)ethyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid is CC(c1cccc(F)c1)n1ccc(=O)nc1SCC(=O)O.
What is the InChIKey of 2-[1-[1-(3-fluorophenyl)ethyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is DOZXOELYMJQYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3S/c1-9(10-3-2-4-11(15)7-10)17-6-5-12(18)16-14(17)21-8-13(19)20/h2-7,9H,8H2,1H3,(H,19,20).
What are the key properties of 2-[1-[1-(3-fluorophenyl)ethyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid?
2-[1-[1-(3-fluorophenyl)ethyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 308.33 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(3-fluorophenyl)ethyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 62405048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).