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

C16H15FN2O3S — CID 18768440

IUPAC2-[2-[(2-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid
SMILESO=C(O)Cn1c(SCc2ccccc2F)nc(=O)c2c1CCC2
InChIInChI=1S/C16H15FN2O3S/c17-12-6-2-1-4-10(12)9-23-16-18-15(22)11-5-3-7-13(11)19(16)8-14(20)21/h1-2,4,6H,3,5,7-9H2,(H,20,21)
InChIKeyRNMXHNNCHMIQIR-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.25
Rot. Bonds5

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

2-[2-[(2-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid (PubChem CID 18768440) has the molecular formula C16H15FN2O3S and a molecular weight of 334.37 g/mol. Its IUPAC name is 2-[2-[(2-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid
PubChem CID18768440
Molecular FormulaC16H15FN2O3S
Molecular Weight334.37 g/mol
Exact Mass334.08
IUPAC Name2-[2-[(2-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid
SMILESO=C(O)Cn1c(SCc2ccccc2F)nc(=O)c2c1CCC2
InChIInChI=1S/C16H15FN2O3S/c17-12-6-2-1-4-10(12)9-23-16-18-15(22)11-5-3-7-13(11)19(16)8-14(20)21/h1-2,4,6H,3,5,7-9H2,(H,20,21)
InChIKeyRNMXHNNCHMIQIR-UHFFFAOYSA-N
XLogP2.25
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[2-[(2-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid (CID 18768440) is 2-[2-[(2-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(2-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid is O=C(O)Cn1c(SCc2ccccc2F)nc(=O)c2c1CCC2.
What is the InChIKey of 2-[2-[(2-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid?
The InChIKey is RNMXHNNCHMIQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O3S/c17-12-6-2-1-4-10(12)9-23-16-18-15(22)11-5-3-7-13(11)19(16)8-14(20)21/h1-2,4,6H,3,5,7-9H2,(H,20,21).
What are the key properties of 2-[2-[(2-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid?
2-[2-[(2-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid has a molecular weight of 334.37 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid is sourced from PubChem (CID 18768440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).