[2,4-dioxo-9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate

C22H14F3N4O6PS — CID 86303122

IUPAC[2,4-dioxo-9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate
SMILESO=c1c2cnc3ccc(-c4ccsc4)nc3c2n(-c2cccc(C(F)(F)F)c2)c(=O)n1COP(=O)(O)O
InChIInChI=1S/C22H14F3N4O6PS/c23-22(24,25)13-2-1-3-14(8-13)29-19-15(20(30)28(21(29)31)11-35-36(32,33)34)9-26-17-5-4-16(27-18(17)19)12-6-7-37-10-12/h1-10H,11H2,(H2,32,33,34)
InChIKeyNKFPFFBUWGUZET-UHFFFAOYSA-N
MW550.41 g/mol
LogP3.91
Rot. Bonds5

About [2,4-dioxo-9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate

[2,4-dioxo-9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate (PubChem CID 86303122) has the molecular formula C22H14F3N4O6PS and a molecular weight of 550.41 g/mol. Its IUPAC name is [2,4-dioxo-9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[2,4-dioxo-9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate
PubChem CID86303122
Molecular FormulaC22H14F3N4O6PS
Molecular Weight550.41 g/mol
Exact Mass550.03
IUPAC Name[2,4-dioxo-9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate
SMILESO=c1c2cnc3ccc(-c4ccsc4)nc3c2n(-c2cccc(C(F)(F)F)c2)c(=O)n1COP(=O)(O)O
InChIInChI=1S/C22H14F3N4O6PS/c23-22(24,25)13-2-1-3-14(8-13)29-19-15(20(30)28(21(29)31)11-35-36(32,33)34)9-26-17-5-4-16(27-18(17)19)12-6-7-37-10-12/h1-10H,11H2,(H2,32,33,34)
InChIKeyNKFPFFBUWGUZET-UHFFFAOYSA-N
XLogP3.91
TPSA136.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.41
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze [2,4-dioxo-9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2,4-dioxo-9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate?
The IUPAC name of [2,4-dioxo-9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate (CID 86303122) is [2,4-dioxo-9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [2,4-dioxo-9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate?
The canonical SMILES for [2,4-dioxo-9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate is O=c1c2cnc3ccc(-c4ccsc4)nc3c2n(-c2cccc(C(F)(F)F)c2)c(=O)n1COP(=O)(O)O.
What is the InChIKey of [2,4-dioxo-9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate?
The InChIKey is NKFPFFBUWGUZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N4O6PS/c23-22(24,25)13-2-1-3-14(8-13)29-19-15(20(30)28(21(29)31)11-35-36(32,33)34)9-26-17-5-4-16(27-18(17)19)12-6-7-37-10-12/h1-10H,11H2,(H2,32,33,34).
What are the key properties of [2,4-dioxo-9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate?
[2,4-dioxo-9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate has a molecular weight of 550.41 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dioxo-9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 86303122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).