2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid

C16H14F2N2O3S — CID 18768395

IUPAC2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid
SMILESO=C(O)Cn1c(SCc2cccc(F)c2F)nc(=O)c2c1CCC2
InChIInChI=1S/C16H14F2N2O3S/c17-11-5-1-3-9(14(11)18)8-24-16-19-15(23)10-4-2-6-12(10)20(16)7-13(21)22/h1,3,5H,2,4,6-8H2,(H,21,22)
InChIKeyVDBVYAAGLXPIQN-UHFFFAOYSA-N
MW352.36 g/mol
LogP2.39
Rot. Bonds5

About 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid

2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid (PubChem CID 18768395) has the molecular formula C16H14F2N2O3S and a molecular weight of 352.36 g/mol. Its IUPAC name is 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid
PubChem CID18768395
Molecular FormulaC16H14F2N2O3S
Molecular Weight352.36 g/mol
Exact Mass352.07
IUPAC Name2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid
SMILESO=C(O)Cn1c(SCc2cccc(F)c2F)nc(=O)c2c1CCC2
InChIInChI=1S/C16H14F2N2O3S/c17-11-5-1-3-9(14(11)18)8-24-16-19-15(23)10-4-2-6-12(10)20(16)7-13(21)22/h1,3,5H,2,4,6-8H2,(H,21,22)
InChIKeyVDBVYAAGLXPIQN-UHFFFAOYSA-N
XLogP2.39
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid (CID 18768395) is 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid is O=C(O)Cn1c(SCc2cccc(F)c2F)nc(=O)c2c1CCC2.
What is the InChIKey of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid?
The InChIKey is VDBVYAAGLXPIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O3S/c17-11-5-1-3-9(14(11)18)8-24-16-19-15(23)10-4-2-6-12(10)20(16)7-13(21)22/h1,3,5H,2,4,6-8H2,(H,21,22).
What are the key properties of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid?
2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid has a molecular weight of 352.36 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid is sourced from PubChem (CID 18768395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).