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

C23H21NO3S — CID 54685063

IUPAC3-butan-2-yl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
SMILESCCC(C)c1csc2[nH]c(=O)c(-c3cccc(Oc4ccccc4)c3)c(O)c12
InChIInChI=1S/C23H21NO3S/c1-3-14(2)18-13-28-23-20(18)21(25)19(22(26)24-23)15-8-7-11-17(12-15)27-16-9-5-4-6-10-16/h4-14H,3H2,1-2H3,(H2,24,25,26)
InChIKeyCWXWIWQFHCZDQW-UHFFFAOYSA-N
MW391.49 g/mol
LogP6.27
Rot. Bonds5

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

3-butan-2-yl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one (PubChem CID 54685063) has the molecular formula C23H21NO3S and a molecular weight of 391.49 g/mol. Its IUPAC name is 3-butan-2-yl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one.

Molecular Properties

Compound Name3-butan-2-yl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
PubChem CID54685063
Molecular FormulaC23H21NO3S
Molecular Weight391.49 g/mol
Exact Mass391.12
IUPAC Name3-butan-2-yl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
SMILESCCC(C)c1csc2[nH]c(=O)c(-c3cccc(Oc4ccccc4)c3)c(O)c12
InChIInChI=1S/C23H21NO3S/c1-3-14(2)18-13-28-23-20(18)21(25)19(22(26)24-23)15-8-7-11-17(12-15)27-16-9-5-4-6-10-16/h4-14H,3H2,1-2H3,(H2,24,25,26)
InChIKeyCWXWIWQFHCZDQW-UHFFFAOYSA-N
XLogP6.27
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.49
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one?
The IUPAC name of 3-butan-2-yl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one (CID 54685063) is 3-butan-2-yl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one.
What is the SMILES notation for 3-butan-2-yl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one?
The canonical SMILES for 3-butan-2-yl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one is CCC(C)c1csc2[nH]c(=O)c(-c3cccc(Oc4ccccc4)c3)c(O)c12.
What is the InChIKey of 3-butan-2-yl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one?
The InChIKey is CWXWIWQFHCZDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3S/c1-3-14(2)18-13-28-23-20(18)21(25)19(22(26)24-23)15-8-7-11-17(12-15)27-16-9-5-4-6-10-16/h4-14H,3H2,1-2H3,(H2,24,25,26).
What are the key properties of 3-butan-2-yl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one?
3-butan-2-yl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one has a molecular weight of 391.49 g/mol, XLogP of 6.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one is sourced from PubChem (CID 54685063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).