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

C20H15NO3S — CID 54702905

IUPAC4-hydroxy-3-methyl-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
SMILESCc1csc2[nH]c(=O)c(-c3cccc(Oc4ccccc4)c3)c(O)c12
InChIInChI=1S/C20H15NO3S/c1-12-11-25-20-16(12)18(22)17(19(23)21-20)13-6-5-9-15(10-13)24-14-7-3-2-4-8-14/h2-11H,1H3,(H2,21,22,23)
InChIKeyDTHQQNJIRSJQNM-UHFFFAOYSA-N
MW349.41 g/mol
LogP5.06
Rot. Bonds3

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

4-hydroxy-3-methyl-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one (PubChem CID 54702905) has the molecular formula C20H15NO3S and a molecular weight of 349.41 g/mol. Its IUPAC name is 4-hydroxy-3-methyl-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one.

Molecular Properties

Compound Name4-hydroxy-3-methyl-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
PubChem CID54702905
Molecular FormulaC20H15NO3S
Molecular Weight349.41 g/mol
Exact Mass349.08
IUPAC Name4-hydroxy-3-methyl-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
SMILESCc1csc2[nH]c(=O)c(-c3cccc(Oc4ccccc4)c3)c(O)c12
InChIInChI=1S/C20H15NO3S/c1-12-11-25-20-16(12)18(22)17(19(23)21-20)13-6-5-9-15(10-13)24-14-7-3-2-4-8-14/h2-11H,1H3,(H2,21,22,23)
InChIKeyDTHQQNJIRSJQNM-UHFFFAOYSA-N
XLogP5.06
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.41
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methyl-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one?
The IUPAC name of 4-hydroxy-3-methyl-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one (CID 54702905) is 4-hydroxy-3-methyl-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one.
What is the SMILES notation for 4-hydroxy-3-methyl-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one?
The canonical SMILES for 4-hydroxy-3-methyl-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one is Cc1csc2[nH]c(=O)c(-c3cccc(Oc4ccccc4)c3)c(O)c12.
What is the InChIKey of 4-hydroxy-3-methyl-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one?
The InChIKey is DTHQQNJIRSJQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO3S/c1-12-11-25-20-16(12)18(22)17(19(23)21-20)13-6-5-9-15(10-13)24-14-7-3-2-4-8-14/h2-11H,1H3,(H2,21,22,23).
What are the key properties of 4-hydroxy-3-methyl-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one?
4-hydroxy-3-methyl-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one has a molecular weight of 349.41 g/mol, XLogP of 5.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methyl-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one is sourced from PubChem (CID 54702905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).