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

C20H13ClFNO3S — CID 54747241

IUPAC2-chloro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one
SMILESCc1ccc(-c2c(Cl)sc3[nH]c(=O)c(-c4ccccc4)c(O)c23)c(O)c1F
InChIInChI=1S/C20H13ClFNO3S/c1-9-7-8-11(16(24)15(9)22)13-14-17(25)12(10-5-3-2-4-6-10)19(26)23-20(14)27-18(13)21/h2-8,24H,1H3,(H2,23,25,26)
InChIKeyDSMWJSPOHZRWQF-UHFFFAOYSA-N
MW401.85 g/mol
LogP5.44
Rot. Bonds2

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

2-chloro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one (PubChem CID 54747241) has the molecular formula C20H13ClFNO3S and a molecular weight of 401.85 g/mol. Its IUPAC name is 2-chloro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one.

Molecular Properties

Compound Name2-chloro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one
PubChem CID54747241
Molecular FormulaC20H13ClFNO3S
Molecular Weight401.85 g/mol
Exact Mass401.03
IUPAC Name2-chloro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one
SMILESCc1ccc(-c2c(Cl)sc3[nH]c(=O)c(-c4ccccc4)c(O)c23)c(O)c1F
InChIInChI=1S/C20H13ClFNO3S/c1-9-7-8-11(16(24)15(9)22)13-14-17(25)12(10-5-3-2-4-6-10)19(26)23-20(14)27-18(13)21/h2-8,24H,1H3,(H2,23,25,26)
InChIKeyDSMWJSPOHZRWQF-UHFFFAOYSA-N
XLogP5.44
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.85
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one?
The IUPAC name of 2-chloro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one (CID 54747241) is 2-chloro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one.
What is the SMILES notation for 2-chloro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one?
The canonical SMILES for 2-chloro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one is Cc1ccc(-c2c(Cl)sc3[nH]c(=O)c(-c4ccccc4)c(O)c23)c(O)c1F.
What is the InChIKey of 2-chloro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one?
The InChIKey is DSMWJSPOHZRWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFNO3S/c1-9-7-8-11(16(24)15(9)22)13-14-17(25)12(10-5-3-2-4-6-10)19(26)23-20(14)27-18(13)21/h2-8,24H,1H3,(H2,23,25,26).
What are the key properties of 2-chloro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one?
2-chloro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one has a molecular weight of 401.85 g/mol, XLogP of 5.44, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one is sourced from PubChem (CID 54747241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).