5-fluoro-6-pyrimidin-2-ylsulfanyl-1H-indole-2,3-dione

C12H6FN3O2S — CID 80758293

IUPAC5-fluoro-6-pyrimidin-2-ylsulfanyl-1H-indole-2,3-dione
SMILESO=C1Nc2cc(Sc3ncccn3)c(F)cc2C1=O
InChIInChI=1S/C12H6FN3O2S/c13-7-4-6-8(16-11(18)10(6)17)5-9(7)19-12-14-2-1-3-15-12/h1-5H,(H,16,17,18)
InChIKeyRYCAEXJUTYNNBR-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.90
Rot. Bonds2

About 5-fluoro-6-pyrimidin-2-ylsulfanyl-1H-indole-2,3-dione

5-fluoro-6-pyrimidin-2-ylsulfanyl-1H-indole-2,3-dione (PubChem CID 80758293) has the molecular formula C12H6FN3O2S and a molecular weight of 275.26 g/mol. Its IUPAC name is 5-fluoro-6-pyrimidin-2-ylsulfanyl-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-fluoro-6-pyrimidin-2-ylsulfanyl-1H-indole-2,3-dione
PubChem CID80758293
Molecular FormulaC12H6FN3O2S
Molecular Weight275.26 g/mol
Exact Mass275.02
IUPAC Name5-fluoro-6-pyrimidin-2-ylsulfanyl-1H-indole-2,3-dione
SMILESO=C1Nc2cc(Sc3ncccn3)c(F)cc2C1=O
InChIInChI=1S/C12H6FN3O2S/c13-7-4-6-8(16-11(18)10(6)17)5-9(7)19-12-14-2-1-3-15-12/h1-5H,(H,16,17,18)
InChIKeyRYCAEXJUTYNNBR-UHFFFAOYSA-N
XLogP1.90
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-pyrimidin-2-ylsulfanyl-1H-indole-2,3-dione?
The IUPAC name of 5-fluoro-6-pyrimidin-2-ylsulfanyl-1H-indole-2,3-dione (CID 80758293) is 5-fluoro-6-pyrimidin-2-ylsulfanyl-1H-indole-2,3-dione.
What is the SMILES notation for 5-fluoro-6-pyrimidin-2-ylsulfanyl-1H-indole-2,3-dione?
The canonical SMILES for 5-fluoro-6-pyrimidin-2-ylsulfanyl-1H-indole-2,3-dione is O=C1Nc2cc(Sc3ncccn3)c(F)cc2C1=O.
What is the InChIKey of 5-fluoro-6-pyrimidin-2-ylsulfanyl-1H-indole-2,3-dione?
The InChIKey is RYCAEXJUTYNNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6FN3O2S/c13-7-4-6-8(16-11(18)10(6)17)5-9(7)19-12-14-2-1-3-15-12/h1-5H,(H,16,17,18).
What are the key properties of 5-fluoro-6-pyrimidin-2-ylsulfanyl-1H-indole-2,3-dione?
5-fluoro-6-pyrimidin-2-ylsulfanyl-1H-indole-2,3-dione has a molecular weight of 275.26 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-pyrimidin-2-ylsulfanyl-1H-indole-2,3-dione is sourced from PubChem (CID 80758293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).