2-[(3-acetyl-5-chloro-2-hydroxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one

C13H11ClN2O3S — CID 43793884

IUPAC2-[(3-acetyl-5-chloro-2-hydroxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCC(=O)c1cc(Cl)cc(CSc2nccc(=O)[nH]2)c1O
InChIInChI=1S/C13H11ClN2O3S/c1-7(17)10-5-9(14)4-8(12(10)19)6-20-13-15-3-2-11(18)16-13/h2-5,19H,6H2,1H3,(H,15,16,18)
InChIKeyYFHXFNJQPYGSND-UHFFFAOYSA-N
MW310.76 g/mol
LogP2.62
Rot. Bonds4

About 2-[(3-acetyl-5-chloro-2-hydroxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one

2-[(3-acetyl-5-chloro-2-hydroxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 43793884) has the molecular formula C13H11ClN2O3S and a molecular weight of 310.76 g/mol. Its IUPAC name is 2-[(3-acetyl-5-chloro-2-hydroxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3-acetyl-5-chloro-2-hydroxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID43793884
Molecular FormulaC13H11ClN2O3S
Molecular Weight310.76 g/mol
Exact Mass310.02
IUPAC Name2-[(3-acetyl-5-chloro-2-hydroxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCC(=O)c1cc(Cl)cc(CSc2nccc(=O)[nH]2)c1O
InChIInChI=1S/C13H11ClN2O3S/c1-7(17)10-5-9(14)4-8(12(10)19)6-20-13-15-3-2-11(18)16-13/h2-5,19H,6H2,1H3,(H,15,16,18)
InChIKeyYFHXFNJQPYGSND-UHFFFAOYSA-N
XLogP2.62
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-acetyl-5-chloro-2-hydroxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3-acetyl-5-chloro-2-hydroxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one (CID 43793884) is 2-[(3-acetyl-5-chloro-2-hydroxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3-acetyl-5-chloro-2-hydroxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3-acetyl-5-chloro-2-hydroxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one is CC(=O)c1cc(Cl)cc(CSc2nccc(=O)[nH]2)c1O.
What is the InChIKey of 2-[(3-acetyl-5-chloro-2-hydroxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is YFHXFNJQPYGSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3S/c1-7(17)10-5-9(14)4-8(12(10)19)6-20-13-15-3-2-11(18)16-13/h2-5,19H,6H2,1H3,(H,15,16,18).
What are the key properties of 2-[(3-acetyl-5-chloro-2-hydroxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
2-[(3-acetyl-5-chloro-2-hydroxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 310.76 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-acetyl-5-chloro-2-hydroxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 43793884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).