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

C17H17NO2S — CID 54694605

IUPAC3-butan-2-yl-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one
SMILESCCC(C)c1csc2[nH]c(=O)c(-c3ccccc3)c(O)c12
InChIInChI=1S/C17H17NO2S/c1-3-10(2)12-9-21-17-14(12)15(19)13(16(20)18-17)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H2,18,19,20)
InChIKeyUAKSJZURHXXMGJ-UHFFFAOYSA-N
MW299.39 g/mol
LogP4.48
Rot. Bonds3

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

3-butan-2-yl-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one (PubChem CID 54694605) has the molecular formula C17H17NO2S and a molecular weight of 299.39 g/mol. Its IUPAC name is 3-butan-2-yl-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one.

Molecular Properties

Compound Name3-butan-2-yl-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one
PubChem CID54694605
Molecular FormulaC17H17NO2S
Molecular Weight299.39 g/mol
Exact Mass299.10
IUPAC Name3-butan-2-yl-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one
SMILESCCC(C)c1csc2[nH]c(=O)c(-c3ccccc3)c(O)c12
InChIInChI=1S/C17H17NO2S/c1-3-10(2)12-9-21-17-14(12)15(19)13(16(20)18-17)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H2,18,19,20)
InChIKeyUAKSJZURHXXMGJ-UHFFFAOYSA-N
XLogP4.48
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one?
The IUPAC name of 3-butan-2-yl-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one (CID 54694605) is 3-butan-2-yl-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one.
What is the SMILES notation for 3-butan-2-yl-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one?
The canonical SMILES for 3-butan-2-yl-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one is CCC(C)c1csc2[nH]c(=O)c(-c3ccccc3)c(O)c12.
What is the InChIKey of 3-butan-2-yl-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one?
The InChIKey is UAKSJZURHXXMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-3-10(2)12-9-21-17-14(12)15(19)13(16(20)18-17)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H2,18,19,20).
What are the key properties of 3-butan-2-yl-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one?
3-butan-2-yl-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one has a molecular weight of 299.39 g/mol, XLogP of 4.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one is sourced from PubChem (CID 54694605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).