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

C21H15ClFNO3S — CID 67297563

IUPAC2-chloro-3-(4-ethyl-2-hydroxyphenyl)-5-fluoro-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESCCc1ccc(-c2c(Cl)sc3c2C(=O)C(F)(c2ccccc2)C(=O)N3)c(O)c1
InChIInChI=1S/C21H15ClFNO3S/c1-2-11-8-9-13(14(25)10-11)15-16-17(26)21(23,12-6-4-3-5-7-12)20(27)24-19(16)28-18(15)22/h3-10,25H,2H2,1H3,(H,24,27)
InChIKeyFVYAQQLSHQJAGO-UHFFFAOYSA-N
MW415.87 g/mol
LogP5.34
Rot. Bonds3

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

2-chloro-3-(4-ethyl-2-hydroxyphenyl)-5-fluoro-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione (PubChem CID 67297563) has the molecular formula C21H15ClFNO3S and a molecular weight of 415.87 g/mol. Its IUPAC name is 2-chloro-3-(4-ethyl-2-hydroxyphenyl)-5-fluoro-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione.

Molecular Properties

Compound Name2-chloro-3-(4-ethyl-2-hydroxyphenyl)-5-fluoro-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
PubChem CID67297563
Molecular FormulaC21H15ClFNO3S
Molecular Weight415.87 g/mol
Exact Mass415.04
IUPAC Name2-chloro-3-(4-ethyl-2-hydroxyphenyl)-5-fluoro-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESCCc1ccc(-c2c(Cl)sc3c2C(=O)C(F)(c2ccccc2)C(=O)N3)c(O)c1
InChIInChI=1S/C21H15ClFNO3S/c1-2-11-8-9-13(14(25)10-11)15-16-17(26)21(23,12-6-4-3-5-7-12)20(27)24-19(16)28-18(15)22/h3-10,25H,2H2,1H3,(H,24,27)
InChIKeyFVYAQQLSHQJAGO-UHFFFAOYSA-N
XLogP5.34
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.87
LogP ≤ 55.34
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 2-chloro-3-(4-ethyl-2-hydroxyphenyl)-5-fluoro-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The IUPAC name of 2-chloro-3-(4-ethyl-2-hydroxyphenyl)-5-fluoro-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione (CID 67297563) is 2-chloro-3-(4-ethyl-2-hydroxyphenyl)-5-fluoro-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione.
What is the SMILES notation for 2-chloro-3-(4-ethyl-2-hydroxyphenyl)-5-fluoro-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The canonical SMILES for 2-chloro-3-(4-ethyl-2-hydroxyphenyl)-5-fluoro-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione is CCc1ccc(-c2c(Cl)sc3c2C(=O)C(F)(c2ccccc2)C(=O)N3)c(O)c1.
What is the InChIKey of 2-chloro-3-(4-ethyl-2-hydroxyphenyl)-5-fluoro-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The InChIKey is FVYAQQLSHQJAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFNO3S/c1-2-11-8-9-13(14(25)10-11)15-16-17(26)21(23,12-6-4-3-5-7-12)20(27)24-19(16)28-18(15)22/h3-10,25H,2H2,1H3,(H,24,27).
What are the key properties of 2-chloro-3-(4-ethyl-2-hydroxyphenyl)-5-fluoro-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
2-chloro-3-(4-ethyl-2-hydroxyphenyl)-5-fluoro-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione has a molecular weight of 415.87 g/mol, XLogP of 5.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(4-ethyl-2-hydroxyphenyl)-5-fluoro-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione is sourced from PubChem (CID 67297563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).