2-sulfanylidene-6,7-bis(3,4,5-trifluorophenyl)-1H-pteridin-4-one

C18H6F6N4OS — CID 155173308

IUPAC2-sulfanylidene-6,7-bis(3,4,5-trifluorophenyl)-1H-pteridin-4-one
SMILESO=c1[nH]c(=S)[nH]c2nc(-c3cc(F)c(F)c(F)c3)c(-c3cc(F)c(F)c(F)c3)nc12
InChIInChI=1S/C18H6F6N4OS/c19-7-1-5(2-8(20)11(7)23)13-14(6-3-9(21)12(24)10(22)4-6)26-16-15(25-13)17(29)28-18(30)27-16/h1-4H,(H2,26,27,28,29,30)
InChIKeyJPDWBSOVVWKGKS-UHFFFAOYSA-N
MW440.33 g/mol
LogP4.54
Rot. Bonds2

About 2-sulfanylidene-6,7-bis(3,4,5-trifluorophenyl)-1H-pteridin-4-one

2-sulfanylidene-6,7-bis(3,4,5-trifluorophenyl)-1H-pteridin-4-one (PubChem CID 155173308) has the molecular formula C18H6F6N4OS and a molecular weight of 440.33 g/mol. Its IUPAC name is 2-sulfanylidene-6,7-bis(3,4,5-trifluorophenyl)-1H-pteridin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-6,7-bis(3,4,5-trifluorophenyl)-1H-pteridin-4-one
PubChem CID155173308
Molecular FormulaC18H6F6N4OS
Molecular Weight440.33 g/mol
Exact Mass440.02
IUPAC Name2-sulfanylidene-6,7-bis(3,4,5-trifluorophenyl)-1H-pteridin-4-one
SMILESO=c1[nH]c(=S)[nH]c2nc(-c3cc(F)c(F)c(F)c3)c(-c3cc(F)c(F)c(F)c3)nc12
InChIInChI=1S/C18H6F6N4OS/c19-7-1-5(2-8(20)11(7)23)13-14(6-3-9(21)12(24)10(22)4-6)26-16-15(25-13)17(29)28-18(30)27-16/h1-4H,(H2,26,27,28,29,30)
InChIKeyJPDWBSOVVWKGKS-UHFFFAOYSA-N
XLogP4.54
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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(3,4,5-trifluorophenyl)-1H-pteridin-4-one?
The IUPAC name of 2-sulfanylidene-6,7-bis(3,4,5-trifluorophenyl)-1H-pteridin-4-one (CID 155173308) is 2-sulfanylidene-6,7-bis(3,4,5-trifluorophenyl)-1H-pteridin-4-one.
What is the SMILES notation for 2-sulfanylidene-6,7-bis(3,4,5-trifluorophenyl)-1H-pteridin-4-one?
The canonical SMILES for 2-sulfanylidene-6,7-bis(3,4,5-trifluorophenyl)-1H-pteridin-4-one is O=c1[nH]c(=S)[nH]c2nc(-c3cc(F)c(F)c(F)c3)c(-c3cc(F)c(F)c(F)c3)nc12.
What is the InChIKey of 2-sulfanylidene-6,7-bis(3,4,5-trifluorophenyl)-1H-pteridin-4-one?
The InChIKey is JPDWBSOVVWKGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H6F6N4OS/c19-7-1-5(2-8(20)11(7)23)13-14(6-3-9(21)12(24)10(22)4-6)26-16-15(25-13)17(29)28-18(30)27-16/h1-4H,(H2,26,27,28,29,30).
What are the key properties of 2-sulfanylidene-6,7-bis(3,4,5-trifluorophenyl)-1H-pteridin-4-one?
2-sulfanylidene-6,7-bis(3,4,5-trifluorophenyl)-1H-pteridin-4-one has a molecular weight of 440.33 g/mol, XLogP of 4.54, 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(3,4,5-trifluorophenyl)-1H-pteridin-4-one is sourced from PubChem (CID 155173308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).