3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylsulfanyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one

C14H10F3N3O2S — CID 70865206

IUPAC3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylsulfanyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESO=c1c2[nH]ccc2nc(SCC(F)(F)F)n1-c1ccc(O)cc1
InChIInChI=1S/C14H10F3N3O2S/c15-14(16,17)7-23-13-19-10-5-6-18-11(10)12(22)20(13)8-1-3-9(21)4-2-8/h1-6,18,21H,7H2
InChIKeySOUCGDSFYCXFHO-UHFFFAOYSA-N
MW341.31 g/mol
LogP3.07
Rot. Bonds3

About 3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylsulfanyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one

3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylsulfanyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 70865206) has the molecular formula C14H10F3N3O2S and a molecular weight of 341.31 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylsulfanyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylsulfanyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID70865206
Molecular FormulaC14H10F3N3O2S
Molecular Weight341.31 g/mol
Exact Mass341.04
IUPAC Name3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylsulfanyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESO=c1c2[nH]ccc2nc(SCC(F)(F)F)n1-c1ccc(O)cc1
InChIInChI=1S/C14H10F3N3O2S/c15-14(16,17)7-23-13-19-10-5-6-18-11(10)12(22)20(13)8-1-3-9(21)4-2-8/h1-6,18,21H,7H2
InChIKeySOUCGDSFYCXFHO-UHFFFAOYSA-N
XLogP3.07
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylsulfanyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylsulfanyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 70865206) is 3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylsulfanyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylsulfanyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylsulfanyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one is O=c1c2[nH]ccc2nc(SCC(F)(F)F)n1-c1ccc(O)cc1.
What is the InChIKey of 3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylsulfanyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is SOUCGDSFYCXFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O2S/c15-14(16,17)7-23-13-19-10-5-6-18-11(10)12(22)20(13)8-1-3-9(21)4-2-8/h1-6,18,21H,7H2.
What are the key properties of 3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylsulfanyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one?
3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylsulfanyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 341.31 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylsulfanyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 70865206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).