5-bromo-3-hydroxy-6-pyrimidin-4-ylsulfanyl-1,3-dihydroindol-2-one

C12H8BrN3O2S — CID 79343237

IUPAC5-bromo-3-hydroxy-6-pyrimidin-4-ylsulfanyl-1,3-dihydroindol-2-one
SMILESO=C1Nc2cc(Sc3ccncn3)c(Br)cc2C1O
InChIInChI=1S/C12H8BrN3O2S/c13-7-3-6-8(16-12(18)11(6)17)4-9(7)19-10-1-2-14-5-15-10/h1-5,11,17H,(H,16,18)
InChIKeyXBPNODFDYHXRRI-UHFFFAOYSA-N
MW338.19 g/mol
LogP2.38
Rot. Bonds2

About 5-bromo-3-hydroxy-6-pyrimidin-4-ylsulfanyl-1,3-dihydroindol-2-one

5-bromo-3-hydroxy-6-pyrimidin-4-ylsulfanyl-1,3-dihydroindol-2-one (PubChem CID 79343237) has the molecular formula C12H8BrN3O2S and a molecular weight of 338.19 g/mol. Its IUPAC name is 5-bromo-3-hydroxy-6-pyrimidin-4-ylsulfanyl-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-bromo-3-hydroxy-6-pyrimidin-4-ylsulfanyl-1,3-dihydroindol-2-one
PubChem CID79343237
Molecular FormulaC12H8BrN3O2S
Molecular Weight338.19 g/mol
Exact Mass336.95
IUPAC Name5-bromo-3-hydroxy-6-pyrimidin-4-ylsulfanyl-1,3-dihydroindol-2-one
SMILESO=C1Nc2cc(Sc3ccncn3)c(Br)cc2C1O
InChIInChI=1S/C12H8BrN3O2S/c13-7-3-6-8(16-12(18)11(6)17)4-9(7)19-10-1-2-14-5-15-10/h1-5,11,17H,(H,16,18)
InChIKeyXBPNODFDYHXRRI-UHFFFAOYSA-N
XLogP2.38
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-hydroxy-6-pyrimidin-4-ylsulfanyl-1,3-dihydroindol-2-one?
The IUPAC name of 5-bromo-3-hydroxy-6-pyrimidin-4-ylsulfanyl-1,3-dihydroindol-2-one (CID 79343237) is 5-bromo-3-hydroxy-6-pyrimidin-4-ylsulfanyl-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-bromo-3-hydroxy-6-pyrimidin-4-ylsulfanyl-1,3-dihydroindol-2-one?
The canonical SMILES for 5-bromo-3-hydroxy-6-pyrimidin-4-ylsulfanyl-1,3-dihydroindol-2-one is O=C1Nc2cc(Sc3ccncn3)c(Br)cc2C1O.
What is the InChIKey of 5-bromo-3-hydroxy-6-pyrimidin-4-ylsulfanyl-1,3-dihydroindol-2-one?
The InChIKey is XBPNODFDYHXRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3O2S/c13-7-3-6-8(16-12(18)11(6)17)4-9(7)19-10-1-2-14-5-15-10/h1-5,11,17H,(H,16,18).
What are the key properties of 5-bromo-3-hydroxy-6-pyrimidin-4-ylsulfanyl-1,3-dihydroindol-2-one?
5-bromo-3-hydroxy-6-pyrimidin-4-ylsulfanyl-1,3-dihydroindol-2-one has a molecular weight of 338.19 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-hydroxy-6-pyrimidin-4-ylsulfanyl-1,3-dihydroindol-2-one is sourced from PubChem (CID 79343237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).