2-bromo-3-ethyl-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one

C15H12BrNO2S — CID 54706731

IUPAC2-bromo-3-ethyl-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one
SMILESCCc1c(Br)sc2[nH]c(=O)c(-c3ccccc3)c(O)c12
InChIInChI=1S/C15H12BrNO2S/c1-2-9-11-12(18)10(8-6-4-3-5-7-8)14(19)17-15(11)20-13(9)16/h3-7H,2H2,1H3,(H2,17,18,19)
InChIKeyLFKSKAPPUVZKJX-UHFFFAOYSA-N
MW350.24 g/mol
LogP4.29
Rot. Bonds2

About 2-bromo-3-ethyl-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one

2-bromo-3-ethyl-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one (PubChem CID 54706731) has the molecular formula C15H12BrNO2S and a molecular weight of 350.24 g/mol. Its IUPAC name is 2-bromo-3-ethyl-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one.

Molecular Properties

Compound Name2-bromo-3-ethyl-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one
PubChem CID54706731
Molecular FormulaC15H12BrNO2S
Molecular Weight350.24 g/mol
Exact Mass348.98
IUPAC Name2-bromo-3-ethyl-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one
SMILESCCc1c(Br)sc2[nH]c(=O)c(-c3ccccc3)c(O)c12
InChIInChI=1S/C15H12BrNO2S/c1-2-9-11-12(18)10(8-6-4-3-5-7-8)14(19)17-15(11)20-13(9)16/h3-7H,2H2,1H3,(H2,17,18,19)
InChIKeyLFKSKAPPUVZKJX-UHFFFAOYSA-N
XLogP4.29
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-ethyl-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one?
The IUPAC name of 2-bromo-3-ethyl-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one (CID 54706731) is 2-bromo-3-ethyl-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one.
What is the SMILES notation for 2-bromo-3-ethyl-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one?
The canonical SMILES for 2-bromo-3-ethyl-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one is CCc1c(Br)sc2[nH]c(=O)c(-c3ccccc3)c(O)c12.
What is the InChIKey of 2-bromo-3-ethyl-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one?
The InChIKey is LFKSKAPPUVZKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO2S/c1-2-9-11-12(18)10(8-6-4-3-5-7-8)14(19)17-15(11)20-13(9)16/h3-7H,2H2,1H3,(H2,17,18,19).
What are the key properties of 2-bromo-3-ethyl-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one?
2-bromo-3-ethyl-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one has a molecular weight of 350.24 g/mol, XLogP of 4.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-ethyl-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one is sourced from PubChem (CID 54706731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).