5-fluoro-3-(4-fluoro-2-phenylmethoxyphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione

C26H17F2NO3S — CID 67297352

IUPAC5-fluoro-3-(4-fluoro-2-phenylmethoxyphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESO=C1Nc2scc(-c3ccc(F)cc3OCc3ccccc3)c2C(=O)C1(F)c1ccccc1
InChIInChI=1S/C26H17F2NO3S/c27-18-11-12-19(21(13-18)32-14-16-7-3-1-4-8-16)20-15-33-24-22(20)23(30)26(28,25(31)29-24)17-9-5-2-6-10-17/h1-13,15H,14H2,(H,29,31)
InChIKeyJNGLKXMXDNWPDA-UHFFFAOYSA-N
MW461.49 g/mol
LogP6.13
Rot. Bonds5

About 5-fluoro-3-(4-fluoro-2-phenylmethoxyphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione

5-fluoro-3-(4-fluoro-2-phenylmethoxyphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione (PubChem CID 67297352) has the molecular formula C26H17F2NO3S and a molecular weight of 461.49 g/mol. Its IUPAC name is 5-fluoro-3-(4-fluoro-2-phenylmethoxyphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione.

Molecular Properties

Compound Name5-fluoro-3-(4-fluoro-2-phenylmethoxyphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
PubChem CID67297352
Molecular FormulaC26H17F2NO3S
Molecular Weight461.49 g/mol
Exact Mass461.09
IUPAC Name5-fluoro-3-(4-fluoro-2-phenylmethoxyphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESO=C1Nc2scc(-c3ccc(F)cc3OCc3ccccc3)c2C(=O)C1(F)c1ccccc1
InChIInChI=1S/C26H17F2NO3S/c27-18-11-12-19(21(13-18)32-14-16-7-3-1-4-8-16)20-15-33-24-22(20)23(30)26(28,25(31)29-24)17-9-5-2-6-10-17/h1-13,15H,14H2,(H,29,31)
InChIKeyJNGLKXMXDNWPDA-UHFFFAOYSA-N
XLogP6.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.49
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-(4-fluoro-2-phenylmethoxyphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The IUPAC name of 5-fluoro-3-(4-fluoro-2-phenylmethoxyphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione (CID 67297352) is 5-fluoro-3-(4-fluoro-2-phenylmethoxyphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione.
What is the SMILES notation for 5-fluoro-3-(4-fluoro-2-phenylmethoxyphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The canonical SMILES for 5-fluoro-3-(4-fluoro-2-phenylmethoxyphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione is O=C1Nc2scc(-c3ccc(F)cc3OCc3ccccc3)c2C(=O)C1(F)c1ccccc1.
What is the InChIKey of 5-fluoro-3-(4-fluoro-2-phenylmethoxyphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The InChIKey is JNGLKXMXDNWPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F2NO3S/c27-18-11-12-19(21(13-18)32-14-16-7-3-1-4-8-16)20-15-33-24-22(20)23(30)26(28,25(31)29-24)17-9-5-2-6-10-17/h1-13,15H,14H2,(H,29,31).
What are the key properties of 5-fluoro-3-(4-fluoro-2-phenylmethoxyphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
5-fluoro-3-(4-fluoro-2-phenylmethoxyphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione has a molecular weight of 461.49 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-(4-fluoro-2-phenylmethoxyphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione is sourced from PubChem (CID 67297352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).