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

C22H18ClNO3S — CID 54715302

IUPAC2-chloro-4-hydroxy-5-(3-phenoxyphenyl)-3-propan-2-yl-7H-thieno[2,3-b]pyridin-6-one
SMILESCC(C)c1c(Cl)sc2[nH]c(=O)c(-c3cccc(Oc4ccccc4)c3)c(O)c12
InChIInChI=1S/C22H18ClNO3S/c1-12(2)16-18-19(25)17(21(26)24-22(18)28-20(16)23)13-7-6-10-15(11-13)27-14-8-4-3-5-9-14/h3-12H,1-2H3,(H2,24,25,26)
InChIKeyQNBWBOVXXZTOCG-UHFFFAOYSA-N
MW411.91 g/mol
LogP6.53
Rot. Bonds4

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

2-chloro-4-hydroxy-5-(3-phenoxyphenyl)-3-propan-2-yl-7H-thieno[2,3-b]pyridin-6-one (PubChem CID 54715302) has the molecular formula C22H18ClNO3S and a molecular weight of 411.91 g/mol. Its IUPAC name is 2-chloro-4-hydroxy-5-(3-phenoxyphenyl)-3-propan-2-yl-7H-thieno[2,3-b]pyridin-6-one.

Molecular Properties

Compound Name2-chloro-4-hydroxy-5-(3-phenoxyphenyl)-3-propan-2-yl-7H-thieno[2,3-b]pyridin-6-one
PubChem CID54715302
Molecular FormulaC22H18ClNO3S
Molecular Weight411.91 g/mol
Exact Mass411.07
IUPAC Name2-chloro-4-hydroxy-5-(3-phenoxyphenyl)-3-propan-2-yl-7H-thieno[2,3-b]pyridin-6-one
SMILESCC(C)c1c(Cl)sc2[nH]c(=O)c(-c3cccc(Oc4ccccc4)c3)c(O)c12
InChIInChI=1S/C22H18ClNO3S/c1-12(2)16-18-19(25)17(21(26)24-22(18)28-20(16)23)13-7-6-10-15(11-13)27-14-8-4-3-5-9-14/h3-12H,1-2H3,(H2,24,25,26)
InChIKeyQNBWBOVXXZTOCG-UHFFFAOYSA-N
XLogP6.53
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.91
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-hydroxy-5-(3-phenoxyphenyl)-3-propan-2-yl-7H-thieno[2,3-b]pyridin-6-one?
The IUPAC name of 2-chloro-4-hydroxy-5-(3-phenoxyphenyl)-3-propan-2-yl-7H-thieno[2,3-b]pyridin-6-one (CID 54715302) is 2-chloro-4-hydroxy-5-(3-phenoxyphenyl)-3-propan-2-yl-7H-thieno[2,3-b]pyridin-6-one.
What is the SMILES notation for 2-chloro-4-hydroxy-5-(3-phenoxyphenyl)-3-propan-2-yl-7H-thieno[2,3-b]pyridin-6-one?
The canonical SMILES for 2-chloro-4-hydroxy-5-(3-phenoxyphenyl)-3-propan-2-yl-7H-thieno[2,3-b]pyridin-6-one is CC(C)c1c(Cl)sc2[nH]c(=O)c(-c3cccc(Oc4ccccc4)c3)c(O)c12.
What is the InChIKey of 2-chloro-4-hydroxy-5-(3-phenoxyphenyl)-3-propan-2-yl-7H-thieno[2,3-b]pyridin-6-one?
The InChIKey is QNBWBOVXXZTOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO3S/c1-12(2)16-18-19(25)17(21(26)24-22(18)28-20(16)23)13-7-6-10-15(11-13)27-14-8-4-3-5-9-14/h3-12H,1-2H3,(H2,24,25,26).
What are the key properties of 2-chloro-4-hydroxy-5-(3-phenoxyphenyl)-3-propan-2-yl-7H-thieno[2,3-b]pyridin-6-one?
2-chloro-4-hydroxy-5-(3-phenoxyphenyl)-3-propan-2-yl-7H-thieno[2,3-b]pyridin-6-one has a molecular weight of 411.91 g/mol, XLogP of 6.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-hydroxy-5-(3-phenoxyphenyl)-3-propan-2-yl-7H-thieno[2,3-b]pyridin-6-one is sourced from PubChem (CID 54715302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).