3-ethyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one

C21H17NO3S — CID 54702908

IUPAC3-ethyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
SMILESCCc1csc2[nH]c(=O)c(-c3cccc(Oc4ccccc4)c3)c(O)c12
InChIInChI=1S/C21H17NO3S/c1-2-13-12-26-21-18(13)19(23)17(20(24)22-21)14-7-6-10-16(11-14)25-15-8-4-3-5-9-15/h3-12H,2H2,1H3,(H2,22,23,24)
InChIKeyCYZKLLHNZJNLSB-UHFFFAOYSA-N
MW363.44 g/mol
LogP5.32
Rot. Bonds4

About 3-ethyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one

3-ethyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one (PubChem CID 54702908) has the molecular formula C21H17NO3S and a molecular weight of 363.44 g/mol. Its IUPAC name is 3-ethyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one.

Molecular Properties

Compound Name3-ethyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
PubChem CID54702908
Molecular FormulaC21H17NO3S
Molecular Weight363.44 g/mol
Exact Mass363.09
IUPAC Name3-ethyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
SMILESCCc1csc2[nH]c(=O)c(-c3cccc(Oc4ccccc4)c3)c(O)c12
InChIInChI=1S/C21H17NO3S/c1-2-13-12-26-21-18(13)19(23)17(20(24)22-21)14-7-6-10-16(11-14)25-15-8-4-3-5-9-15/h3-12H,2H2,1H3,(H2,22,23,24)
InChIKeyCYZKLLHNZJNLSB-UHFFFAOYSA-N
XLogP5.32
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.44
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one?
The IUPAC name of 3-ethyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one (CID 54702908) is 3-ethyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one.
What is the SMILES notation for 3-ethyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one?
The canonical SMILES for 3-ethyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one is CCc1csc2[nH]c(=O)c(-c3cccc(Oc4ccccc4)c3)c(O)c12.
What is the InChIKey of 3-ethyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one?
The InChIKey is CYZKLLHNZJNLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3S/c1-2-13-12-26-21-18(13)19(23)17(20(24)22-21)14-7-6-10-16(11-14)25-15-8-4-3-5-9-15/h3-12H,2H2,1H3,(H2,22,23,24).
What are the key properties of 3-ethyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one?
3-ethyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one has a molecular weight of 363.44 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one is sourced from PubChem (CID 54702908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).