3-(4-bromophenyl)-5-fluoro-5-pyridin-2-yl-7H-thieno[2,3-b]pyridine-4,6-dione

C18H10BrFN2O2S — CID 53304111

IUPAC3-(4-bromophenyl)-5-fluoro-5-pyridin-2-yl-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESO=C1Nc2scc(-c3ccc(Br)cc3)c2C(=O)C1(F)c1ccccn1
InChIInChI=1S/C18H10BrFN2O2S/c19-11-6-4-10(5-7-11)12-9-25-16-14(12)15(23)18(20,17(24)22-16)13-3-1-2-8-21-13/h1-9H,(H,22,24)
InChIKeyAWKWJGDTCWOEBI-UHFFFAOYSA-N
MW417.26 g/mol
LogP4.57
Rot. Bonds2

About 3-(4-bromophenyl)-5-fluoro-5-pyridin-2-yl-7H-thieno[2,3-b]pyridine-4,6-dione

3-(4-bromophenyl)-5-fluoro-5-pyridin-2-yl-7H-thieno[2,3-b]pyridine-4,6-dione (PubChem CID 53304111) has the molecular formula C18H10BrFN2O2S and a molecular weight of 417.26 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-fluoro-5-pyridin-2-yl-7H-thieno[2,3-b]pyridine-4,6-dione.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-fluoro-5-pyridin-2-yl-7H-thieno[2,3-b]pyridine-4,6-dione
PubChem CID53304111
Molecular FormulaC18H10BrFN2O2S
Molecular Weight417.26 g/mol
Exact Mass415.96
IUPAC Name3-(4-bromophenyl)-5-fluoro-5-pyridin-2-yl-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESO=C1Nc2scc(-c3ccc(Br)cc3)c2C(=O)C1(F)c1ccccn1
InChIInChI=1S/C18H10BrFN2O2S/c19-11-6-4-10(5-7-11)12-9-25-16-14(12)15(23)18(20,17(24)22-16)13-3-1-2-8-21-13/h1-9H,(H,22,24)
InChIKeyAWKWJGDTCWOEBI-UHFFFAOYSA-N
XLogP4.57
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 54.57
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-bromophenyl)-5-fluoro-5-pyridin-2-yl-7H-thieno[2,3-b]pyridine-4,6-dione?
The IUPAC name of 3-(4-bromophenyl)-5-fluoro-5-pyridin-2-yl-7H-thieno[2,3-b]pyridine-4,6-dione (CID 53304111) is 3-(4-bromophenyl)-5-fluoro-5-pyridin-2-yl-7H-thieno[2,3-b]pyridine-4,6-dione.
What is the SMILES notation for 3-(4-bromophenyl)-5-fluoro-5-pyridin-2-yl-7H-thieno[2,3-b]pyridine-4,6-dione?
The canonical SMILES for 3-(4-bromophenyl)-5-fluoro-5-pyridin-2-yl-7H-thieno[2,3-b]pyridine-4,6-dione is O=C1Nc2scc(-c3ccc(Br)cc3)c2C(=O)C1(F)c1ccccn1.
What is the InChIKey of 3-(4-bromophenyl)-5-fluoro-5-pyridin-2-yl-7H-thieno[2,3-b]pyridine-4,6-dione?
The InChIKey is AWKWJGDTCWOEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10BrFN2O2S/c19-11-6-4-10(5-7-11)12-9-25-16-14(12)15(23)18(20,17(24)22-16)13-3-1-2-8-21-13/h1-9H,(H,22,24).
What are the key properties of 3-(4-bromophenyl)-5-fluoro-5-pyridin-2-yl-7H-thieno[2,3-b]pyridine-4,6-dione?
3-(4-bromophenyl)-5-fluoro-5-pyridin-2-yl-7H-thieno[2,3-b]pyridine-4,6-dione has a molecular weight of 417.26 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-fluoro-5-pyridin-2-yl-7H-thieno[2,3-b]pyridine-4,6-dione is sourced from PubChem (CID 53304111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).