[8-(2-chlorophenyl)-7-(4-chlorophenyl)-2,6-dioxopurin-3-yl] thiohypofluorite

C17H9Cl2FN4O2S — CID 156714328

IUPAC[8-(2-chlorophenyl)-7-(4-chlorophenyl)-2,6-dioxopurin-3-yl] thiohypofluorite
SMILESO=c1[nH]c(=O)n(SF)c2nc(-c3ccccc3Cl)n(-c3ccc(Cl)cc3)c12
InChIInChI=1S/C17H9Cl2FN4O2S/c18-9-5-7-10(8-6-9)23-13-15(24(27-20)17(26)22-16(13)25)21-14(23)11-3-1-2-4-12(11)19/h1-8H,(H,22,25,26)
InChIKeyXTEKDPILLFTGBI-UHFFFAOYSA-N
MW423.26 g/mol
LogP4.23
Rot. Bonds3

About [8-(2-chlorophenyl)-7-(4-chlorophenyl)-2,6-dioxopurin-3-yl] thiohypofluorite

[8-(2-chlorophenyl)-7-(4-chlorophenyl)-2,6-dioxopurin-3-yl] thiohypofluorite (PubChem CID 156714328) has the molecular formula C17H9Cl2FN4O2S and a molecular weight of 423.26 g/mol. Its IUPAC name is [8-(2-chlorophenyl)-7-(4-chlorophenyl)-2,6-dioxopurin-3-yl] thiohypofluorite.

Molecular Properties

Compound Name[8-(2-chlorophenyl)-7-(4-chlorophenyl)-2,6-dioxopurin-3-yl] thiohypofluorite
PubChem CID156714328
Molecular FormulaC17H9Cl2FN4O2S
Molecular Weight423.26 g/mol
Exact Mass421.98
IUPAC Name[8-(2-chlorophenyl)-7-(4-chlorophenyl)-2,6-dioxopurin-3-yl] thiohypofluorite
SMILESO=c1[nH]c(=O)n(SF)c2nc(-c3ccccc3Cl)n(-c3ccc(Cl)cc3)c12
InChIInChI=1S/C17H9Cl2FN4O2S/c18-9-5-7-10(8-6-9)23-13-15(24(27-20)17(26)22-16(13)25)21-14(23)11-3-1-2-4-12(11)19/h1-8H,(H,22,25,26)
InChIKeyXTEKDPILLFTGBI-UHFFFAOYSA-N
XLogP4.23
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.26
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [8-(2-chlorophenyl)-7-(4-chlorophenyl)-2,6-dioxopurin-3-yl] thiohypofluorite?
The IUPAC name of [8-(2-chlorophenyl)-7-(4-chlorophenyl)-2,6-dioxopurin-3-yl] thiohypofluorite (CID 156714328) is [8-(2-chlorophenyl)-7-(4-chlorophenyl)-2,6-dioxopurin-3-yl] thiohypofluorite.
What is the SMILES notation for [8-(2-chlorophenyl)-7-(4-chlorophenyl)-2,6-dioxopurin-3-yl] thiohypofluorite?
The canonical SMILES for [8-(2-chlorophenyl)-7-(4-chlorophenyl)-2,6-dioxopurin-3-yl] thiohypofluorite is O=c1[nH]c(=O)n(SF)c2nc(-c3ccccc3Cl)n(-c3ccc(Cl)cc3)c12.
What is the InChIKey of [8-(2-chlorophenyl)-7-(4-chlorophenyl)-2,6-dioxopurin-3-yl] thiohypofluorite?
The InChIKey is XTEKDPILLFTGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl2FN4O2S/c18-9-5-7-10(8-6-9)23-13-15(24(27-20)17(26)22-16(13)25)21-14(23)11-3-1-2-4-12(11)19/h1-8H,(H,22,25,26).
What are the key properties of [8-(2-chlorophenyl)-7-(4-chlorophenyl)-2,6-dioxopurin-3-yl] thiohypofluorite?
[8-(2-chlorophenyl)-7-(4-chlorophenyl)-2,6-dioxopurin-3-yl] thiohypofluorite has a molecular weight of 423.26 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(2-chlorophenyl)-7-(4-chlorophenyl)-2,6-dioxopurin-3-yl] thiohypofluorite is sourced from PubChem (CID 156714328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).