2-chloro-3-(4-fluoro-2-hydroxyphenyl)-4-hydroxy-5-(4-methoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one

C20H13ClFNO4S — CID 54747242

IUPAC2-chloro-3-(4-fluoro-2-hydroxyphenyl)-4-hydroxy-5-(4-methoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
SMILESCOc1ccc(-c2c(O)c3c(-c4ccc(F)cc4O)c(Cl)sc3[nH]c2=O)cc1
InChIInChI=1S/C20H13ClFNO4S/c1-27-11-5-2-9(3-6-11)14-17(25)16-15(12-7-4-10(22)8-13(12)24)18(21)28-20(16)23-19(14)26/h2-8,24H,1H3,(H2,23,25,26)
InChIKeyGPPPTVDDPVPRNQ-UHFFFAOYSA-N
MW417.85 g/mol
LogP5.14
Rot. Bonds3

About 2-chloro-3-(4-fluoro-2-hydroxyphenyl)-4-hydroxy-5-(4-methoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one

2-chloro-3-(4-fluoro-2-hydroxyphenyl)-4-hydroxy-5-(4-methoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one (PubChem CID 54747242) has the molecular formula C20H13ClFNO4S and a molecular weight of 417.85 g/mol. Its IUPAC name is 2-chloro-3-(4-fluoro-2-hydroxyphenyl)-4-hydroxy-5-(4-methoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one.

Molecular Properties

Compound Name2-chloro-3-(4-fluoro-2-hydroxyphenyl)-4-hydroxy-5-(4-methoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
PubChem CID54747242
Molecular FormulaC20H13ClFNO4S
Molecular Weight417.85 g/mol
Exact Mass417.02
IUPAC Name2-chloro-3-(4-fluoro-2-hydroxyphenyl)-4-hydroxy-5-(4-methoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
SMILESCOc1ccc(-c2c(O)c3c(-c4ccc(F)cc4O)c(Cl)sc3[nH]c2=O)cc1
InChIInChI=1S/C20H13ClFNO4S/c1-27-11-5-2-9(3-6-11)14-17(25)16-15(12-7-4-10(22)8-13(12)24)18(21)28-20(16)23-19(14)26/h2-8,24H,1H3,(H2,23,25,26)
InChIKeyGPPPTVDDPVPRNQ-UHFFFAOYSA-N
XLogP5.14
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.85
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-3-cyclopropyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
CID 54705633
3-tert-butyl-2-chloro-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
CID 54676806
2-chloro-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
CID 54677943
2-chloro-4-hydroxy-5-(3-phenoxyphenyl)-3-propyl-7H-thieno[2,3-b]pyridin-6-one
CID 54677958
2-chloro-3-hexyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
CID 54679836
2-chloro-4-hydroxy-3-methyl-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
CID 54702857
2-chloro-4-hydroxy-3-(hydroxymethyl)-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
CID 54706504
2-chloro-3-ethyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
CID 54710699
2-chloro-4-hydroxy-3-(methoxymethyl)-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
CID 54713261
2-chloro-4-hydroxy-5-(3-phenoxyphenyl)-3-propan-2-yl-7H-thieno[2,3-b]pyridin-6-one
CID 54715302
3-butan-2-yl-2-chloro-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
CID 54725397
4-hydroxy-5-(3-methoxyphenyl)-3-phenyl-7H-thieno[2,3-b]pyridin-6-one
CID 54729532

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(4-fluoro-2-hydroxyphenyl)-4-hydroxy-5-(4-methoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one?
The IUPAC name of 2-chloro-3-(4-fluoro-2-hydroxyphenyl)-4-hydroxy-5-(4-methoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one (CID 54747242) is 2-chloro-3-(4-fluoro-2-hydroxyphenyl)-4-hydroxy-5-(4-methoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one.
What is the SMILES notation for 2-chloro-3-(4-fluoro-2-hydroxyphenyl)-4-hydroxy-5-(4-methoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one?
The canonical SMILES for 2-chloro-3-(4-fluoro-2-hydroxyphenyl)-4-hydroxy-5-(4-methoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one is COc1ccc(-c2c(O)c3c(-c4ccc(F)cc4O)c(Cl)sc3[nH]c2=O)cc1.
What is the InChIKey of 2-chloro-3-(4-fluoro-2-hydroxyphenyl)-4-hydroxy-5-(4-methoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one?
The InChIKey is GPPPTVDDPVPRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFNO4S/c1-27-11-5-2-9(3-6-11)14-17(25)16-15(12-7-4-10(22)8-13(12)24)18(21)28-20(16)23-19(14)26/h2-8,24H,1H3,(H2,23,25,26).
What are the key properties of 2-chloro-3-(4-fluoro-2-hydroxyphenyl)-4-hydroxy-5-(4-methoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one?
2-chloro-3-(4-fluoro-2-hydroxyphenyl)-4-hydroxy-5-(4-methoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one has a molecular weight of 417.85 g/mol, XLogP of 5.14, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(4-fluoro-2-hydroxyphenyl)-4-hydroxy-5-(4-methoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one is sourced from PubChem (CID 54747242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).