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

C23H20ClNO3S — CID 54676806

IUPAC3-tert-butyl-2-chloro-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
SMILESCC(C)(C)c1c(Cl)sc2[nH]c(=O)c(-c3cccc(Oc4ccccc4)c3)c(O)c12
InChIInChI=1S/C23H20ClNO3S/c1-23(2,3)18-17-19(26)16(21(27)25-22(17)29-20(18)24)13-8-7-11-15(12-13)28-14-9-5-4-6-10-14/h4-12H,1-3H3,(H2,25,26,27)
InChIKeyCWGAZNHTIHKZLF-UHFFFAOYSA-N
MW425.94 g/mol
LogP6.71
Rot. Bonds3

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

3-tert-butyl-2-chloro-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one (PubChem CID 54676806) has the molecular formula C23H20ClNO3S and a molecular weight of 425.94 g/mol. Its IUPAC name is 3-tert-butyl-2-chloro-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one.

Molecular Properties

Compound Name3-tert-butyl-2-chloro-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
PubChem CID54676806
Molecular FormulaC23H20ClNO3S
Molecular Weight425.94 g/mol
Exact Mass425.09
IUPAC Name3-tert-butyl-2-chloro-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
SMILESCC(C)(C)c1c(Cl)sc2[nH]c(=O)c(-c3cccc(Oc4ccccc4)c3)c(O)c12
InChIInChI=1S/C23H20ClNO3S/c1-23(2,3)18-17-19(26)16(21(27)25-22(17)29-20(18)24)13-8-7-11-15(12-13)28-14-9-5-4-6-10-14/h4-12H,1-3H3,(H2,25,26,27)
InChIKeyCWGAZNHTIHKZLF-UHFFFAOYSA-N
XLogP6.71
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.94
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-chloro-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one?
The IUPAC name of 3-tert-butyl-2-chloro-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one (CID 54676806) is 3-tert-butyl-2-chloro-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one.
What is the SMILES notation for 3-tert-butyl-2-chloro-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one?
The canonical SMILES for 3-tert-butyl-2-chloro-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one is CC(C)(C)c1c(Cl)sc2[nH]c(=O)c(-c3cccc(Oc4ccccc4)c3)c(O)c12.
What is the InChIKey of 3-tert-butyl-2-chloro-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one?
The InChIKey is CWGAZNHTIHKZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO3S/c1-23(2,3)18-17-19(26)16(21(27)25-22(17)29-20(18)24)13-8-7-11-15(12-13)28-14-9-5-4-6-10-14/h4-12H,1-3H3,(H2,25,26,27).
What are the key properties of 3-tert-butyl-2-chloro-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one?
3-tert-butyl-2-chloro-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one has a molecular weight of 425.94 g/mol, XLogP of 6.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-chloro-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one is sourced from PubChem (CID 54676806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).