2-sulfanylidene-6,7-bis[4-(trifluoromethyl)phenyl]-1H-pteridin-4-one

C20H10F6N4OS — CID 167078791

IUPAC2-sulfanylidene-6,7-bis[4-(trifluoromethyl)phenyl]-1H-pteridin-4-one
SMILESO=c1[nH]c(=S)[nH]c2nc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(F)(F)F)cc3)nc12
InChIInChI=1S/C20H10F6N4OS/c21-19(22,23)11-5-1-9(2-6-11)13-14(10-3-7-12(8-4-10)20(24,25)26)28-16-15(27-13)17(31)30-18(32)29-16/h1-8H,(H2,28,29,30,31,32)
InChIKeyHXYXSXZKWGRTEX-UHFFFAOYSA-N
MW468.38 g/mol
LogP5.75
Rot. Bonds2

About 2-sulfanylidene-6,7-bis[4-(trifluoromethyl)phenyl]-1H-pteridin-4-one

2-sulfanylidene-6,7-bis[4-(trifluoromethyl)phenyl]-1H-pteridin-4-one (PubChem CID 167078791) has the molecular formula C20H10F6N4OS and a molecular weight of 468.38 g/mol. Its IUPAC name is 2-sulfanylidene-6,7-bis[4-(trifluoromethyl)phenyl]-1H-pteridin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-6,7-bis[4-(trifluoromethyl)phenyl]-1H-pteridin-4-one
PubChem CID167078791
Molecular FormulaC20H10F6N4OS
Molecular Weight468.38 g/mol
Exact Mass468.05
IUPAC Name2-sulfanylidene-6,7-bis[4-(trifluoromethyl)phenyl]-1H-pteridin-4-one
SMILESO=c1[nH]c(=S)[nH]c2nc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(F)(F)F)cc3)nc12
InChIInChI=1S/C20H10F6N4OS/c21-19(22,23)11-5-1-9(2-6-11)13-14(10-3-7-12(8-4-10)20(24,25)26)28-16-15(27-13)17(31)30-18(32)29-16/h1-8H,(H2,28,29,30,31,32)
InChIKeyHXYXSXZKWGRTEX-UHFFFAOYSA-N
XLogP5.75
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.38
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-sulfanylidene-6,7-bis[4-(trifluoromethyl)phenyl]-1H-pteridin-4-one?
The IUPAC name of 2-sulfanylidene-6,7-bis[4-(trifluoromethyl)phenyl]-1H-pteridin-4-one (CID 167078791) is 2-sulfanylidene-6,7-bis[4-(trifluoromethyl)phenyl]-1H-pteridin-4-one.
What is the SMILES notation for 2-sulfanylidene-6,7-bis[4-(trifluoromethyl)phenyl]-1H-pteridin-4-one?
The canonical SMILES for 2-sulfanylidene-6,7-bis[4-(trifluoromethyl)phenyl]-1H-pteridin-4-one is O=c1[nH]c(=S)[nH]c2nc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(F)(F)F)cc3)nc12.
What is the InChIKey of 2-sulfanylidene-6,7-bis[4-(trifluoromethyl)phenyl]-1H-pteridin-4-one?
The InChIKey is HXYXSXZKWGRTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10F6N4OS/c21-19(22,23)11-5-1-9(2-6-11)13-14(10-3-7-12(8-4-10)20(24,25)26)28-16-15(27-13)17(31)30-18(32)29-16/h1-8H,(H2,28,29,30,31,32).
What are the key properties of 2-sulfanylidene-6,7-bis[4-(trifluoromethyl)phenyl]-1H-pteridin-4-one?
2-sulfanylidene-6,7-bis[4-(trifluoromethyl)phenyl]-1H-pteridin-4-one has a molecular weight of 468.38 g/mol, XLogP of 5.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-6,7-bis[4-(trifluoromethyl)phenyl]-1H-pteridin-4-one is sourced from PubChem (CID 167078791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).