9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

C21H11F3N4O2S — CID 73438540

IUPAC9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c2c1cnc1ccc(-c3ccsc3)nc12
InChIInChI=1S/C21H11F3N4O2S/c22-21(23,24)12-2-1-3-13(8-12)28-18-14(19(29)27-20(28)30)9-25-16-5-4-15(26-17(16)18)11-6-7-31-10-11/h1-10H,(H,27,29,30)
InChIKeyGOKLGVZHYKNSEI-UHFFFAOYSA-N
MW440.41 g/mol
LogP4.37
Rot. Bonds2

About 9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 73438540) has the molecular formula C21H11F3N4O2S and a molecular weight of 440.41 g/mol. Its IUPAC name is 9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

Compound Name9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
PubChem CID73438540
Molecular FormulaC21H11F3N4O2S
Molecular Weight440.41 g/mol
Exact Mass440.06
IUPAC Name9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c2c1cnc1ccc(-c3ccsc3)nc12
InChIInChI=1S/C21H11F3N4O2S/c22-21(23,24)12-2-1-3-13(8-12)28-18-14(19(29)27-20(28)30)9-25-16-5-4-15(26-17(16)18)11-6-7-31-10-11/h1-10H,(H,27,29,30)
InChIKeyGOKLGVZHYKNSEI-UHFFFAOYSA-N
XLogP4.37
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The IUPAC name of 9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 73438540) is 9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.
What is the SMILES notation for 9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The canonical SMILES for 9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is O=c1[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c2c1cnc1ccc(-c3ccsc3)nc12.
What is the InChIKey of 9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The InChIKey is GOKLGVZHYKNSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F3N4O2S/c22-21(23,24)12-2-1-3-13(8-12)28-18-14(19(29)27-20(28)30)9-25-16-5-4-15(26-17(16)18)11-6-7-31-10-11/h1-10H,(H,27,29,30).
What are the key properties of 9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 440.41 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 73438540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).