2-[1-(3-fluoro-4-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid

C13H11FN2O4S — CID 62405043

IUPAC2-[1-(3-fluoro-4-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESCOc1ccc(-n2ccc(=O)nc2SCC(=O)O)cc1F
InChIInChI=1S/C13H11FN2O4S/c1-20-10-3-2-8(6-9(10)14)16-5-4-11(17)15-13(16)21-7-12(18)19/h2-6H,7H2,1H3,(H,18,19)
InChIKeyQPQFFUYXZDDAHZ-UHFFFAOYSA-N
MW310.31 g/mol
LogP1.56
Rot. Bonds5

About 2-[1-(3-fluoro-4-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid

2-[1-(3-fluoro-4-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid (PubChem CID 62405043) has the molecular formula C13H11FN2O4S and a molecular weight of 310.31 g/mol. Its IUPAC name is 2-[1-(3-fluoro-4-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(3-fluoro-4-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
PubChem CID62405043
Molecular FormulaC13H11FN2O4S
Molecular Weight310.31 g/mol
Exact Mass310.04
IUPAC Name2-[1-(3-fluoro-4-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESCOc1ccc(-n2ccc(=O)nc2SCC(=O)O)cc1F
InChIInChI=1S/C13H11FN2O4S/c1-20-10-3-2-8(6-9(10)14)16-5-4-11(17)15-13(16)21-7-12(18)19/h2-6H,7H2,1H3,(H,18,19)
InChIKeyQPQFFUYXZDDAHZ-UHFFFAOYSA-N
XLogP1.56
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-fluoro-4-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(3-fluoro-4-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid (CID 62405043) is 2-[1-(3-fluoro-4-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(3-fluoro-4-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(3-fluoro-4-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid is COc1ccc(-n2ccc(=O)nc2SCC(=O)O)cc1F.
What is the InChIKey of 2-[1-(3-fluoro-4-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is QPQFFUYXZDDAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O4S/c1-20-10-3-2-8(6-9(10)14)16-5-4-11(17)15-13(16)21-7-12(18)19/h2-6H,7H2,1H3,(H,18,19).
What are the key properties of 2-[1-(3-fluoro-4-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
2-[1-(3-fluoro-4-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 310.31 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-fluoro-4-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 62405043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).