2-[4-(5-chloro-2-methoxypyrimidin-4-yl)sulfanylphenyl]acetic acid

C13H11ClN2O3S — CID 80759135

IUPAC2-[4-(5-chloro-2-methoxypyrimidin-4-yl)sulfanylphenyl]acetic acid
SMILESCOc1ncc(Cl)c(Sc2ccc(CC(=O)O)cc2)n1
InChIInChI=1S/C13H11ClN2O3S/c1-19-13-15-7-10(14)12(16-13)20-9-4-2-8(3-5-9)6-11(17)18/h2-5,7H,6H2,1H3,(H,17,18)
InChIKeyPQUNODAADMHGOQ-UHFFFAOYSA-N
MW310.76 g/mol
LogP2.92
Rot. Bonds5

About 2-[4-(5-chloro-2-methoxypyrimidin-4-yl)sulfanylphenyl]acetic acid

2-[4-(5-chloro-2-methoxypyrimidin-4-yl)sulfanylphenyl]acetic acid (PubChem CID 80759135) has the molecular formula C13H11ClN2O3S and a molecular weight of 310.76 g/mol. Its IUPAC name is 2-[4-(5-chloro-2-methoxypyrimidin-4-yl)sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(5-chloro-2-methoxypyrimidin-4-yl)sulfanylphenyl]acetic acid
PubChem CID80759135
Molecular FormulaC13H11ClN2O3S
Molecular Weight310.76 g/mol
Exact Mass310.02
IUPAC Name2-[4-(5-chloro-2-methoxypyrimidin-4-yl)sulfanylphenyl]acetic acid
SMILESCOc1ncc(Cl)c(Sc2ccc(CC(=O)O)cc2)n1
InChIInChI=1S/C13H11ClN2O3S/c1-19-13-15-7-10(14)12(16-13)20-9-4-2-8(3-5-9)6-11(17)18/h2-5,7H,6H2,1H3,(H,17,18)
InChIKeyPQUNODAADMHGOQ-UHFFFAOYSA-N
XLogP2.92
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-2-methoxypyrimidin-4-yl)sulfanylphenyl]acetic acid?
The IUPAC name of 2-[4-(5-chloro-2-methoxypyrimidin-4-yl)sulfanylphenyl]acetic acid (CID 80759135) is 2-[4-(5-chloro-2-methoxypyrimidin-4-yl)sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[4-(5-chloro-2-methoxypyrimidin-4-yl)sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[4-(5-chloro-2-methoxypyrimidin-4-yl)sulfanylphenyl]acetic acid is COc1ncc(Cl)c(Sc2ccc(CC(=O)O)cc2)n1.
What is the InChIKey of 2-[4-(5-chloro-2-methoxypyrimidin-4-yl)sulfanylphenyl]acetic acid?
The InChIKey is PQUNODAADMHGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3S/c1-19-13-15-7-10(14)12(16-13)20-9-4-2-8(3-5-9)6-11(17)18/h2-5,7H,6H2,1H3,(H,17,18).
What are the key properties of 2-[4-(5-chloro-2-methoxypyrimidin-4-yl)sulfanylphenyl]acetic acid?
2-[4-(5-chloro-2-methoxypyrimidin-4-yl)sulfanylphenyl]acetic acid has a molecular weight of 310.76 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-2-methoxypyrimidin-4-yl)sulfanylphenyl]acetic acid is sourced from PubChem (CID 80759135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).