2-[1-(2-chloro-4-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid

C13H11ClN2O3S — CID 62403107

IUPAC2-[1-(2-chloro-4-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESCc1ccc(-n2ccc(=O)nc2SCC(=O)O)c(Cl)c1
InChIInChI=1S/C13H11ClN2O3S/c1-8-2-3-10(9(14)6-8)16-5-4-11(17)15-13(16)20-7-12(18)19/h2-6H,7H2,1H3,(H,18,19)
InChIKeySXJLWLAAZRTHNB-UHFFFAOYSA-N
MW310.76 g/mol
LogP2.37
Rot. Bonds4

About 2-[1-(2-chloro-4-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid

2-[1-(2-chloro-4-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid (PubChem CID 62403107) has the molecular formula C13H11ClN2O3S and a molecular weight of 310.76 g/mol. Its IUPAC name is 2-[1-(2-chloro-4-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(2-chloro-4-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
PubChem CID62403107
Molecular FormulaC13H11ClN2O3S
Molecular Weight310.76 g/mol
Exact Mass310.02
IUPAC Name2-[1-(2-chloro-4-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESCc1ccc(-n2ccc(=O)nc2SCC(=O)O)c(Cl)c1
InChIInChI=1S/C13H11ClN2O3S/c1-8-2-3-10(9(14)6-8)16-5-4-11(17)15-13(16)20-7-12(18)19/h2-6H,7H2,1H3,(H,18,19)
InChIKeySXJLWLAAZRTHNB-UHFFFAOYSA-N
XLogP2.37
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloro-4-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(2-chloro-4-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid (CID 62403107) is 2-[1-(2-chloro-4-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(2-chloro-4-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(2-chloro-4-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid is Cc1ccc(-n2ccc(=O)nc2SCC(=O)O)c(Cl)c1.
What is the InChIKey of 2-[1-(2-chloro-4-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is SXJLWLAAZRTHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3S/c1-8-2-3-10(9(14)6-8)16-5-4-11(17)15-13(16)20-7-12(18)19/h2-6H,7H2,1H3,(H,18,19).
What are the key properties of 2-[1-(2-chloro-4-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
2-[1-(2-chloro-4-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 310.76 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chloro-4-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 62403107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).