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

C20H13BrFNO3S — CID 53303899

IUPAC3-(4-bromo-2-methoxyphenyl)-5-fluoro-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESCOc1cc(Br)ccc1-c1csc2c1C(=O)C(F)(c1ccccc1)C(=O)N2
InChIInChI=1S/C20H13BrFNO3S/c1-26-15-9-12(21)7-8-13(15)14-10-27-18-16(14)17(24)20(22,19(25)23-18)11-5-3-2-4-6-11/h2-10H,1H3,(H,23,25)
InChIKeySTPPTGZDPFHSJC-UHFFFAOYSA-N
MW446.30 g/mol
LogP5.19
Rot. Bonds3

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

3-(4-bromo-2-methoxyphenyl)-5-fluoro-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione (PubChem CID 53303899) has the molecular formula C20H13BrFNO3S and a molecular weight of 446.30 g/mol. Its IUPAC name is 3-(4-bromo-2-methoxyphenyl)-5-fluoro-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione.

Molecular Properties

Compound Name3-(4-bromo-2-methoxyphenyl)-5-fluoro-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
PubChem CID53303899
Molecular FormulaC20H13BrFNO3S
Molecular Weight446.30 g/mol
Exact Mass444.98
IUPAC Name3-(4-bromo-2-methoxyphenyl)-5-fluoro-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESCOc1cc(Br)ccc1-c1csc2c1C(=O)C(F)(c1ccccc1)C(=O)N2
InChIInChI=1S/C20H13BrFNO3S/c1-26-15-9-12(21)7-8-13(15)14-10-27-18-16(14)17(24)20(22,19(25)23-18)11-5-3-2-4-6-11/h2-10H,1H3,(H,23,25)
InChIKeySTPPTGZDPFHSJC-UHFFFAOYSA-N
XLogP5.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.30
LogP ≤ 55.19
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 3-(4-bromo-2-methoxyphenyl)-5-fluoro-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The IUPAC name of 3-(4-bromo-2-methoxyphenyl)-5-fluoro-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione (CID 53303899) is 3-(4-bromo-2-methoxyphenyl)-5-fluoro-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione.
What is the SMILES notation for 3-(4-bromo-2-methoxyphenyl)-5-fluoro-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The canonical SMILES for 3-(4-bromo-2-methoxyphenyl)-5-fluoro-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione is COc1cc(Br)ccc1-c1csc2c1C(=O)C(F)(c1ccccc1)C(=O)N2.
What is the InChIKey of 3-(4-bromo-2-methoxyphenyl)-5-fluoro-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The InChIKey is STPPTGZDPFHSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrFNO3S/c1-26-15-9-12(21)7-8-13(15)14-10-27-18-16(14)17(24)20(22,19(25)23-18)11-5-3-2-4-6-11/h2-10H,1H3,(H,23,25).
What are the key properties of 3-(4-bromo-2-methoxyphenyl)-5-fluoro-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
3-(4-bromo-2-methoxyphenyl)-5-fluoro-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione has a molecular weight of 446.30 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-methoxyphenyl)-5-fluoro-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione is sourced from PubChem (CID 53303899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).