2,2,2-trifluoro-N-(7-methyl-4-oxo-2-sulfanylidene-1H-benzo[g]pteridin-8-yl)acetamide

C13H8F3N5O2S — CID 11646094

IUPAC2,2,2-trifluoro-N-(7-methyl-4-oxo-2-sulfanylidene-1H-benzo[g]pteridin-8-yl)acetamide
SMILESCc1cc2nc3c(=O)[nH]c(=S)[nH]c3nc2cc1NC(=O)C(F)(F)F
InChIInChI=1S/C13H8F3N5O2S/c1-4-2-6-7(3-5(4)19-11(23)13(14,15)16)18-9-8(17-6)10(22)21-12(24)20-9/h2-3H,1H3,(H,19,23)(H2,18,20,21,22,24)
InChIKeyJAXKSNSYGBMZPH-UHFFFAOYSA-N
MW355.30 g/mol
LogP2.34
Rot. Bonds1

About 2,2,2-trifluoro-N-(7-methyl-4-oxo-2-sulfanylidene-1H-benzo[g]pteridin-8-yl)acetamide

2,2,2-trifluoro-N-(7-methyl-4-oxo-2-sulfanylidene-1H-benzo[g]pteridin-8-yl)acetamide (PubChem CID 11646094) has the molecular formula C13H8F3N5O2S and a molecular weight of 355.30 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(7-methyl-4-oxo-2-sulfanylidene-1H-benzo[g]pteridin-8-yl)acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(7-methyl-4-oxo-2-sulfanylidene-1H-benzo[g]pteridin-8-yl)acetamide
PubChem CID11646094
Molecular FormulaC13H8F3N5O2S
Molecular Weight355.30 g/mol
Exact Mass355.04
IUPAC Name2,2,2-trifluoro-N-(7-methyl-4-oxo-2-sulfanylidene-1H-benzo[g]pteridin-8-yl)acetamide
SMILESCc1cc2nc3c(=O)[nH]c(=S)[nH]c3nc2cc1NC(=O)C(F)(F)F
InChIInChI=1S/C13H8F3N5O2S/c1-4-2-6-7(3-5(4)19-11(23)13(14,15)16)18-9-8(17-6)10(22)21-12(24)20-9/h2-3H,1H3,(H,19,23)(H2,18,20,21,22,24)
InChIKeyJAXKSNSYGBMZPH-UHFFFAOYSA-N
XLogP2.34
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(7-methyl-4-oxo-2-sulfanylidene-1H-benzo[g]pteridin-8-yl)acetamide?
The IUPAC name of 2,2,2-trifluoro-N-(7-methyl-4-oxo-2-sulfanylidene-1H-benzo[g]pteridin-8-yl)acetamide (CID 11646094) is 2,2,2-trifluoro-N-(7-methyl-4-oxo-2-sulfanylidene-1H-benzo[g]pteridin-8-yl)acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(7-methyl-4-oxo-2-sulfanylidene-1H-benzo[g]pteridin-8-yl)acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-(7-methyl-4-oxo-2-sulfanylidene-1H-benzo[g]pteridin-8-yl)acetamide is Cc1cc2nc3c(=O)[nH]c(=S)[nH]c3nc2cc1NC(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-(7-methyl-4-oxo-2-sulfanylidene-1H-benzo[g]pteridin-8-yl)acetamide?
The InChIKey is JAXKSNSYGBMZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N5O2S/c1-4-2-6-7(3-5(4)19-11(23)13(14,15)16)18-9-8(17-6)10(22)21-12(24)20-9/h2-3H,1H3,(H,19,23)(H2,18,20,21,22,24).
What are the key properties of 2,2,2-trifluoro-N-(7-methyl-4-oxo-2-sulfanylidene-1H-benzo[g]pteridin-8-yl)acetamide?
2,2,2-trifluoro-N-(7-methyl-4-oxo-2-sulfanylidene-1H-benzo[g]pteridin-8-yl)acetamide has a molecular weight of 355.30 g/mol, XLogP of 2.34, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(7-methyl-4-oxo-2-sulfanylidene-1H-benzo[g]pteridin-8-yl)acetamide is sourced from PubChem (CID 11646094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).