2-(2-methylsulfanyl-5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-4-yl)acetic acid

C10H10N2O3S — CID 83871920

IUPAC2-(2-methylsulfanyl-5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-4-yl)acetic acid
SMILESCSc1nc2c(c(CC(=O)O)n1)C(=O)CC2
InChIInChI=1S/C10H10N2O3S/c1-16-10-11-5-2-3-7(13)9(5)6(12-10)4-8(14)15/h2-4H2,1H3,(H,14,15)
InChIKeyFSOVKDHOCMBPLW-UHFFFAOYSA-N
MW238.27 g/mol
LogP0.95
Rot. Bonds3

About 2-(2-methylsulfanyl-5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-4-yl)acetic acid

2-(2-methylsulfanyl-5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-4-yl)acetic acid (PubChem CID 83871920) has the molecular formula C10H10N2O3S and a molecular weight of 238.27 g/mol. Its IUPAC name is 2-(2-methylsulfanyl-5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(2-methylsulfanyl-5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-4-yl)acetic acid
PubChem CID83871920
Molecular FormulaC10H10N2O3S
Molecular Weight238.27 g/mol
Exact Mass238.04
IUPAC Name2-(2-methylsulfanyl-5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-4-yl)acetic acid
SMILESCSc1nc2c(c(CC(=O)O)n1)C(=O)CC2
InChIInChI=1S/C10H10N2O3S/c1-16-10-11-5-2-3-7(13)9(5)6(12-10)4-8(14)15/h2-4H2,1H3,(H,14,15)
InChIKeyFSOVKDHOCMBPLW-UHFFFAOYSA-N
XLogP0.95
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanyl-5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-4-yl)acetic acid?
The IUPAC name of 2-(2-methylsulfanyl-5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-4-yl)acetic acid (CID 83871920) is 2-(2-methylsulfanyl-5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-4-yl)acetic acid.
What is the SMILES notation for 2-(2-methylsulfanyl-5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-4-yl)acetic acid?
The canonical SMILES for 2-(2-methylsulfanyl-5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-4-yl)acetic acid is CSc1nc2c(c(CC(=O)O)n1)C(=O)CC2.
What is the InChIKey of 2-(2-methylsulfanyl-5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-4-yl)acetic acid?
The InChIKey is FSOVKDHOCMBPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3S/c1-16-10-11-5-2-3-7(13)9(5)6(12-10)4-8(14)15/h2-4H2,1H3,(H,14,15).
What are the key properties of 2-(2-methylsulfanyl-5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-4-yl)acetic acid?
2-(2-methylsulfanyl-5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-4-yl)acetic acid has a molecular weight of 238.27 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanyl-5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-4-yl)acetic acid is sourced from PubChem (CID 83871920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).