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

C21H15ClFNO3S — CID 53304006

IUPAC2-chloro-3-(3-fluorophenyl)-5-(4-methoxyphenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESCOc1ccc(C2(C)C(=O)Nc3sc(Cl)c(-c4cccc(F)c4)c3C2=O)cc1
InChIInChI=1S/C21H15ClFNO3S/c1-21(12-6-8-14(27-2)9-7-12)17(25)16-15(11-4-3-5-13(23)10-11)18(22)28-19(16)24-20(21)26/h3-10H,1-2H3,(H,24,26)
InChIKeyBTJRLQMMWATNRI-UHFFFAOYSA-N
MW415.87 g/mol
LogP5.31
Rot. Bonds3

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

2-chloro-3-(3-fluorophenyl)-5-(4-methoxyphenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione (PubChem CID 53304006) has the molecular formula C21H15ClFNO3S and a molecular weight of 415.87 g/mol. Its IUPAC name is 2-chloro-3-(3-fluorophenyl)-5-(4-methoxyphenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione.

Molecular Properties

Compound Name2-chloro-3-(3-fluorophenyl)-5-(4-methoxyphenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione
PubChem CID53304006
Molecular FormulaC21H15ClFNO3S
Molecular Weight415.87 g/mol
Exact Mass415.04
IUPAC Name2-chloro-3-(3-fluorophenyl)-5-(4-methoxyphenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESCOc1ccc(C2(C)C(=O)Nc3sc(Cl)c(-c4cccc(F)c4)c3C2=O)cc1
InChIInChI=1S/C21H15ClFNO3S/c1-21(12-6-8-14(27-2)9-7-12)17(25)16-15(11-4-3-5-13(23)10-11)18(22)28-19(16)24-20(21)26/h3-10H,1-2H3,(H,24,26)
InChIKeyBTJRLQMMWATNRI-UHFFFAOYSA-N
XLogP5.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.87
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-chloro-3-(3-fluorophenyl)-5-(4-methoxyphenyl)-5-methyl-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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(3-fluorophenyl)-5-(4-methoxyphenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The IUPAC name of 2-chloro-3-(3-fluorophenyl)-5-(4-methoxyphenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione (CID 53304006) is 2-chloro-3-(3-fluorophenyl)-5-(4-methoxyphenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione.
What is the SMILES notation for 2-chloro-3-(3-fluorophenyl)-5-(4-methoxyphenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The canonical SMILES for 2-chloro-3-(3-fluorophenyl)-5-(4-methoxyphenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione is COc1ccc(C2(C)C(=O)Nc3sc(Cl)c(-c4cccc(F)c4)c3C2=O)cc1.
What is the InChIKey of 2-chloro-3-(3-fluorophenyl)-5-(4-methoxyphenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The InChIKey is BTJRLQMMWATNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFNO3S/c1-21(12-6-8-14(27-2)9-7-12)17(25)16-15(11-4-3-5-13(23)10-11)18(22)28-19(16)24-20(21)26/h3-10H,1-2H3,(H,24,26).
What are the key properties of 2-chloro-3-(3-fluorophenyl)-5-(4-methoxyphenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione?
2-chloro-3-(3-fluorophenyl)-5-(4-methoxyphenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione has a molecular weight of 415.87 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(3-fluorophenyl)-5-(4-methoxyphenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione is sourced from PubChem (CID 53304006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).