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

C20H13F2NO3S — CID 53302398

IUPAC5-fluoro-3-(4-fluoro-2-hydroxyphenyl)-2-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESCc1sc2c(c1-c1ccc(F)cc1O)C(=O)C(F)(c1ccccc1)C(=O)N2
InChIInChI=1S/C20H13F2NO3S/c1-10-15(13-8-7-12(21)9-14(13)24)16-17(25)20(22,11-5-3-2-4-6-11)19(26)23-18(16)27-10/h2-9,24H,1H3,(H,23,26)
InChIKeyCXDNYCOPFOWCRC-UHFFFAOYSA-N
MW385.39 g/mol
LogP4.57
Rot. Bonds2

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

5-fluoro-3-(4-fluoro-2-hydroxyphenyl)-2-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione (PubChem CID 53302398) has the molecular formula C20H13F2NO3S and a molecular weight of 385.39 g/mol. Its IUPAC name is 5-fluoro-3-(4-fluoro-2-hydroxyphenyl)-2-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione.

Molecular Properties

Compound Name5-fluoro-3-(4-fluoro-2-hydroxyphenyl)-2-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
PubChem CID53302398
Molecular FormulaC20H13F2NO3S
Molecular Weight385.39 g/mol
Exact Mass385.06
IUPAC Name5-fluoro-3-(4-fluoro-2-hydroxyphenyl)-2-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESCc1sc2c(c1-c1ccc(F)cc1O)C(=O)C(F)(c1ccccc1)C(=O)N2
InChIInChI=1S/C20H13F2NO3S/c1-10-15(13-8-7-12(21)9-14(13)24)16-17(25)20(22,11-5-3-2-4-6-11)19(26)23-18(16)27-10/h2-9,24H,1H3,(H,23,26)
InChIKeyCXDNYCOPFOWCRC-UHFFFAOYSA-N
XLogP4.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 54.57
H-Bond Donors ≤ 52
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-hydroxyphenyl)-2-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The IUPAC name of 5-fluoro-3-(4-fluoro-2-hydroxyphenyl)-2-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione (CID 53302398) is 5-fluoro-3-(4-fluoro-2-hydroxyphenyl)-2-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione.
What is the SMILES notation for 5-fluoro-3-(4-fluoro-2-hydroxyphenyl)-2-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The canonical SMILES for 5-fluoro-3-(4-fluoro-2-hydroxyphenyl)-2-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione is Cc1sc2c(c1-c1ccc(F)cc1O)C(=O)C(F)(c1ccccc1)C(=O)N2.
What is the InChIKey of 5-fluoro-3-(4-fluoro-2-hydroxyphenyl)-2-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The InChIKey is CXDNYCOPFOWCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2NO3S/c1-10-15(13-8-7-12(21)9-14(13)24)16-17(25)20(22,11-5-3-2-4-6-11)19(26)23-18(16)27-10/h2-9,24H,1H3,(H,23,26).
What are the key properties of 5-fluoro-3-(4-fluoro-2-hydroxyphenyl)-2-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
5-fluoro-3-(4-fluoro-2-hydroxyphenyl)-2-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione has a molecular weight of 385.39 g/mol, XLogP of 4.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-(4-fluoro-2-hydroxyphenyl)-2-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione is sourced from PubChem (CID 53302398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).