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

C23H20FNO3S — CID 53302943

IUPAC5-(4-ethoxyphenyl)-3-(2-fluoro-4-methylphenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESCCOc1ccc(C2(C)C(=O)Nc3scc(-c4ccc(C)cc4F)c3C2=O)cc1
InChIInChI=1S/C23H20FNO3S/c1-4-28-15-8-6-14(7-9-15)23(3)20(26)19-17(12-29-21(19)25-22(23)27)16-10-5-13(2)11-18(16)24/h5-12H,4H2,1-3H3,(H,25,27)
InChIKeyPUYFTNIUNSDKKR-UHFFFAOYSA-N
MW409.48 g/mol
LogP5.35
Rot. Bonds4

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

5-(4-ethoxyphenyl)-3-(2-fluoro-4-methylphenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione (PubChem CID 53302943) has the molecular formula C23H20FNO3S and a molecular weight of 409.48 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-3-(2-fluoro-4-methylphenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-3-(2-fluoro-4-methylphenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione
PubChem CID53302943
Molecular FormulaC23H20FNO3S
Molecular Weight409.48 g/mol
Exact Mass409.11
IUPAC Name5-(4-ethoxyphenyl)-3-(2-fluoro-4-methylphenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESCCOc1ccc(C2(C)C(=O)Nc3scc(-c4ccc(C)cc4F)c3C2=O)cc1
InChIInChI=1S/C23H20FNO3S/c1-4-28-15-8-6-14(7-9-15)23(3)20(26)19-17(12-29-21(19)25-22(23)27)16-10-5-13(2)11-18(16)24/h5-12H,4H2,1-3H3,(H,25,27)
InChIKeyPUYFTNIUNSDKKR-UHFFFAOYSA-N
XLogP5.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.48
LogP ≤ 55.35
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-(4-ethoxyphenyl)-3-(2-fluoro-4-methylphenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The IUPAC name of 5-(4-ethoxyphenyl)-3-(2-fluoro-4-methylphenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione (CID 53302943) is 5-(4-ethoxyphenyl)-3-(2-fluoro-4-methylphenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione.
What is the SMILES notation for 5-(4-ethoxyphenyl)-3-(2-fluoro-4-methylphenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The canonical SMILES for 5-(4-ethoxyphenyl)-3-(2-fluoro-4-methylphenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione is CCOc1ccc(C2(C)C(=O)Nc3scc(-c4ccc(C)cc4F)c3C2=O)cc1.
What is the InChIKey of 5-(4-ethoxyphenyl)-3-(2-fluoro-4-methylphenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The InChIKey is PUYFTNIUNSDKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO3S/c1-4-28-15-8-6-14(7-9-15)23(3)20(26)19-17(12-29-21(19)25-22(23)27)16-10-5-13(2)11-18(16)24/h5-12H,4H2,1-3H3,(H,25,27).
What are the key properties of 5-(4-ethoxyphenyl)-3-(2-fluoro-4-methylphenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione?
5-(4-ethoxyphenyl)-3-(2-fluoro-4-methylphenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione has a molecular weight of 409.48 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxyphenyl)-3-(2-fluoro-4-methylphenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione is sourced from PubChem (CID 53302943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).