2,5-difluoro-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione

C20H12F3NO3S — CID 53302396

IUPAC2,5-difluoro-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESCOc1ccc(-c2c(F)sc3c2C(=O)C(F)(c2ccc(F)cc2)C(=O)N3)cc1
InChIInChI=1S/C20H12F3NO3S/c1-27-13-8-2-10(3-9-13)14-15-16(25)20(23,11-4-6-12(21)7-5-11)19(26)24-18(15)28-17(14)22/h2-9H,1H3,(H,24,26)
InChIKeyPXXWPYMMGQJDEC-UHFFFAOYSA-N
MW403.38 g/mol
LogP4.70
Rot. Bonds3

About 2,5-difluoro-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione

2,5-difluoro-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione (PubChem CID 53302396) has the molecular formula C20H12F3NO3S and a molecular weight of 403.38 g/mol. Its IUPAC name is 2,5-difluoro-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione.

Molecular Properties

Compound Name2,5-difluoro-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione
PubChem CID53302396
Molecular FormulaC20H12F3NO3S
Molecular Weight403.38 g/mol
Exact Mass403.05
IUPAC Name2,5-difluoro-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESCOc1ccc(-c2c(F)sc3c2C(=O)C(F)(c2ccc(F)cc2)C(=O)N3)cc1
InChIInChI=1S/C20H12F3NO3S/c1-27-13-8-2-10(3-9-13)14-15-16(25)20(23,11-4-6-12(21)7-5-11)19(26)24-18(15)28-17(14)22/h2-9H,1H3,(H,24,26)
InChIKeyPXXWPYMMGQJDEC-UHFFFAOYSA-N
XLogP4.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 54.70
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 2,5-difluoro-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione?
The IUPAC name of 2,5-difluoro-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione (CID 53302396) is 2,5-difluoro-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione.
What is the SMILES notation for 2,5-difluoro-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione?
The canonical SMILES for 2,5-difluoro-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione is COc1ccc(-c2c(F)sc3c2C(=O)C(F)(c2ccc(F)cc2)C(=O)N3)cc1.
What is the InChIKey of 2,5-difluoro-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione?
The InChIKey is PXXWPYMMGQJDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3NO3S/c1-27-13-8-2-10(3-9-13)14-15-16(25)20(23,11-4-6-12(21)7-5-11)19(26)24-18(15)28-17(14)22/h2-9H,1H3,(H,24,26).
What are the key properties of 2,5-difluoro-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione?
2,5-difluoro-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione has a molecular weight of 403.38 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione is sourced from PubChem (CID 53302396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).