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

C21H16FNO3S — CID 53303465

IUPAC5-fluoro-5-(2-methoxyphenyl)-2-methyl-3-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESCOc1ccccc1C1(F)C(=O)Nc2sc(C)c(-c3ccccc3)c2C1=O
InChIInChI=1S/C21H16FNO3S/c1-12-16(13-8-4-3-5-9-13)17-18(24)21(22,20(25)23-19(17)27-12)14-10-6-7-11-15(14)26-2/h3-11H,1-2H3,(H,23,25)
InChIKeySUXTVWKTWYNWBC-UHFFFAOYSA-N
MW381.43 g/mol
LogP4.73
Rot. Bonds3

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

5-fluoro-5-(2-methoxyphenyl)-2-methyl-3-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione (PubChem CID 53303465) has the molecular formula C21H16FNO3S and a molecular weight of 381.43 g/mol. Its IUPAC name is 5-fluoro-5-(2-methoxyphenyl)-2-methyl-3-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione.

Molecular Properties

Compound Name5-fluoro-5-(2-methoxyphenyl)-2-methyl-3-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
PubChem CID53303465
Molecular FormulaC21H16FNO3S
Molecular Weight381.43 g/mol
Exact Mass381.08
IUPAC Name5-fluoro-5-(2-methoxyphenyl)-2-methyl-3-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESCOc1ccccc1C1(F)C(=O)Nc2sc(C)c(-c3ccccc3)c2C1=O
InChIInChI=1S/C21H16FNO3S/c1-12-16(13-8-4-3-5-9-13)17-18(24)21(22,20(25)23-19(17)27-12)14-10-6-7-11-15(14)26-2/h3-11H,1-2H3,(H,23,25)
InChIKeySUXTVWKTWYNWBC-UHFFFAOYSA-N
XLogP4.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.73
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-fluoro-5-(2-methoxyphenyl)-2-methyl-3-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The IUPAC name of 5-fluoro-5-(2-methoxyphenyl)-2-methyl-3-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione (CID 53303465) is 5-fluoro-5-(2-methoxyphenyl)-2-methyl-3-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione.
What is the SMILES notation for 5-fluoro-5-(2-methoxyphenyl)-2-methyl-3-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The canonical SMILES for 5-fluoro-5-(2-methoxyphenyl)-2-methyl-3-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione is COc1ccccc1C1(F)C(=O)Nc2sc(C)c(-c3ccccc3)c2C1=O.
What is the InChIKey of 5-fluoro-5-(2-methoxyphenyl)-2-methyl-3-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The InChIKey is SUXTVWKTWYNWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FNO3S/c1-12-16(13-8-4-3-5-9-13)17-18(24)21(22,20(25)23-19(17)27-12)14-10-6-7-11-15(14)26-2/h3-11H,1-2H3,(H,23,25).
What are the key properties of 5-fluoro-5-(2-methoxyphenyl)-2-methyl-3-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
5-fluoro-5-(2-methoxyphenyl)-2-methyl-3-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione has a molecular weight of 381.43 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-5-(2-methoxyphenyl)-2-methyl-3-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione is sourced from PubChem (CID 53303465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).