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

C21H15BrFNO3S — CID 67300358

IUPAC3-(4-bromo-3-ethoxyphenyl)-5-fluoro-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESCCOc1cc(-c2csc3c2C(=O)C(F)(c2ccccc2)C(=O)N3)ccc1Br
InChIInChI=1S/C21H15BrFNO3S/c1-2-27-16-10-12(8-9-15(16)22)14-11-28-19-17(14)18(25)21(23,20(26)24-19)13-6-4-3-5-7-13/h3-11H,2H2,1H3,(H,24,26)
InChIKeyGVVBKVUHJULCHD-UHFFFAOYSA-N
MW460.32 g/mol
LogP5.58
Rot. Bonds4

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

3-(4-bromo-3-ethoxyphenyl)-5-fluoro-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione (PubChem CID 67300358) has the molecular formula C21H15BrFNO3S and a molecular weight of 460.32 g/mol. Its IUPAC name is 3-(4-bromo-3-ethoxyphenyl)-5-fluoro-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione.

Molecular Properties

Compound Name3-(4-bromo-3-ethoxyphenyl)-5-fluoro-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
PubChem CID67300358
Molecular FormulaC21H15BrFNO3S
Molecular Weight460.32 g/mol
Exact Mass458.99
IUPAC Name3-(4-bromo-3-ethoxyphenyl)-5-fluoro-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESCCOc1cc(-c2csc3c2C(=O)C(F)(c2ccccc2)C(=O)N3)ccc1Br
InChIInChI=1S/C21H15BrFNO3S/c1-2-27-16-10-12(8-9-15(16)22)14-11-28-19-17(14)18(25)21(23,20(26)24-19)13-6-4-3-5-7-13/h3-11H,2H2,1H3,(H,24,26)
InChIKeyGVVBKVUHJULCHD-UHFFFAOYSA-N
XLogP5.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.32
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(4-bromo-3-ethoxyphenyl)-5-fluoro-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[(3-bromophenyl)methoxy]-4~{H}-thieno[2,3-c]isoquinolin-5-one
CID 162368287
2,5-difluoro-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione
CID 53302396
5-fluoro-3-(4-methoxyphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
CID 53302397
5-(4-ethoxyphenyl)-3-(2-fluoro-4-methylphenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione
CID 53302943
5-fluoro-5-(2-methoxyphenyl)-2-methyl-3-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
CID 53303465
5-fluoro-3-(3-methoxy-4-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
CID 53303797
3-(4-bromo-2-methoxyphenyl)-5-fluoro-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
CID 53303899
5-fluoro-5-(4-methoxyphenyl)-3-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
CID 53304105
4-(4-Bromophenyl)-2-[(2,4,5-trifluoro-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 59536175
5-fluoro-3-(3-methoxyphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
CID 67297329
5-fluoro-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione
CID 67297330
5-fluoro-3-(4-fluoro-2-phenylmethoxyphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
CID 67297352

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-ethoxyphenyl)-5-fluoro-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The IUPAC name of 3-(4-bromo-3-ethoxyphenyl)-5-fluoro-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione (CID 67300358) is 3-(4-bromo-3-ethoxyphenyl)-5-fluoro-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione.
What is the SMILES notation for 3-(4-bromo-3-ethoxyphenyl)-5-fluoro-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The canonical SMILES for 3-(4-bromo-3-ethoxyphenyl)-5-fluoro-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione is CCOc1cc(-c2csc3c2C(=O)C(F)(c2ccccc2)C(=O)N3)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-ethoxyphenyl)-5-fluoro-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The InChIKey is GVVBKVUHJULCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrFNO3S/c1-2-27-16-10-12(8-9-15(16)22)14-11-28-19-17(14)18(25)21(23,20(26)24-19)13-6-4-3-5-7-13/h3-11H,2H2,1H3,(H,24,26).
What are the key properties of 3-(4-bromo-3-ethoxyphenyl)-5-fluoro-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
3-(4-bromo-3-ethoxyphenyl)-5-fluoro-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione has a molecular weight of 460.32 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-ethoxyphenyl)-5-fluoro-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione is sourced from PubChem (CID 67300358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).