1-(2,2-difluorocyclopropyl)oxy-3-ethyl-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one

C11H11F2N3O2S — CID 175342989

IUPAC1-(2,2-difluorocyclopropyl)oxy-3-ethyl-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCCn1c(=O)c2[nH]ccc2n(OC2CC2(F)F)c1=S
InChIInChI=1S/C11H11F2N3O2S/c1-2-15-9(17)8-6(3-4-14-8)16(10(15)19)18-7-5-11(7,12)13/h3-4,7,14H,2,5H2,1H3
InChIKeyJUJIYRVTILQHAV-UHFFFAOYSA-N
MW287.29 g/mol
LogP1.72
Rot. Bonds3

About 1-(2,2-difluorocyclopropyl)oxy-3-ethyl-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one

1-(2,2-difluorocyclopropyl)oxy-3-ethyl-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 175342989) has the molecular formula C11H11F2N3O2S and a molecular weight of 287.29 g/mol. Its IUPAC name is 1-(2,2-difluorocyclopropyl)oxy-3-ethyl-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(2,2-difluorocyclopropyl)oxy-3-ethyl-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID175342989
Molecular FormulaC11H11F2N3O2S
Molecular Weight287.29 g/mol
Exact Mass287.05
IUPAC Name1-(2,2-difluorocyclopropyl)oxy-3-ethyl-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCCn1c(=O)c2[nH]ccc2n(OC2CC2(F)F)c1=S
InChIInChI=1S/C11H11F2N3O2S/c1-2-15-9(17)8-6(3-4-14-8)16(10(15)19)18-7-5-11(7,12)13/h3-4,7,14H,2,5H2,1H3
InChIKeyJUJIYRVTILQHAV-UHFFFAOYSA-N
XLogP1.72
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluorocyclopropyl)oxy-3-ethyl-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 1-(2,2-difluorocyclopropyl)oxy-3-ethyl-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 175342989) is 1-(2,2-difluorocyclopropyl)oxy-3-ethyl-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 1-(2,2-difluorocyclopropyl)oxy-3-ethyl-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 1-(2,2-difluorocyclopropyl)oxy-3-ethyl-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one is CCn1c(=O)c2[nH]ccc2n(OC2CC2(F)F)c1=S.
What is the InChIKey of 1-(2,2-difluorocyclopropyl)oxy-3-ethyl-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is JUJIYRVTILQHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N3O2S/c1-2-15-9(17)8-6(3-4-14-8)16(10(15)19)18-7-5-11(7,12)13/h3-4,7,14H,2,5H2,1H3.
What are the key properties of 1-(2,2-difluorocyclopropyl)oxy-3-ethyl-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one?
1-(2,2-difluorocyclopropyl)oxy-3-ethyl-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 287.29 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluorocyclopropyl)oxy-3-ethyl-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 175342989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).