3-[2-chloro-3-(4-fluorophenyl)-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-5-yl]benzoic acid

C20H11ClFNO4S — CID 54747294

IUPAC3-[2-chloro-3-(4-fluorophenyl)-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-5-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2c(O)c3c(-c4ccc(F)cc4)c(Cl)sc3[nH]c2=O)c1
InChIInChI=1S/C20H11ClFNO4S/c21-17-13(9-4-6-12(22)7-5-9)15-16(24)14(18(25)23-19(15)28-17)10-2-1-3-11(8-10)20(26)27/h1-8H,(H,26,27)(H2,23,24,25)
InChIKeyYACKCEDKPNJAIA-UHFFFAOYSA-N
MW415.83 g/mol
LogP5.12
Rot. Bonds3

About 3-[2-chloro-3-(4-fluorophenyl)-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-5-yl]benzoic acid

3-[2-chloro-3-(4-fluorophenyl)-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-5-yl]benzoic acid (PubChem CID 54747294) has the molecular formula C20H11ClFNO4S and a molecular weight of 415.83 g/mol. Its IUPAC name is 3-[2-chloro-3-(4-fluorophenyl)-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-chloro-3-(4-fluorophenyl)-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-5-yl]benzoic acid
PubChem CID54747294
Molecular FormulaC20H11ClFNO4S
Molecular Weight415.83 g/mol
Exact Mass415.01
IUPAC Name3-[2-chloro-3-(4-fluorophenyl)-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-5-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2c(O)c3c(-c4ccc(F)cc4)c(Cl)sc3[nH]c2=O)c1
InChIInChI=1S/C20H11ClFNO4S/c21-17-13(9-4-6-12(22)7-5-9)15-16(24)14(18(25)23-19(15)28-17)10-2-1-3-11(8-10)20(26)27/h1-8H,(H,26,27)(H2,23,24,25)
InChIKeyYACKCEDKPNJAIA-UHFFFAOYSA-N
XLogP5.12
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.83
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[2-chloro-3-(4-fluorophenyl)-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-5-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-3-(4-fluorophenyl)-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-5-yl]benzoic acid?
The IUPAC name of 3-[2-chloro-3-(4-fluorophenyl)-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-5-yl]benzoic acid (CID 54747294) is 3-[2-chloro-3-(4-fluorophenyl)-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-5-yl]benzoic acid.
What is the SMILES notation for 3-[2-chloro-3-(4-fluorophenyl)-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-5-yl]benzoic acid?
The canonical SMILES for 3-[2-chloro-3-(4-fluorophenyl)-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-5-yl]benzoic acid is O=C(O)c1cccc(-c2c(O)c3c(-c4ccc(F)cc4)c(Cl)sc3[nH]c2=O)c1.
What is the InChIKey of 3-[2-chloro-3-(4-fluorophenyl)-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-5-yl]benzoic acid?
The InChIKey is YACKCEDKPNJAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClFNO4S/c21-17-13(9-4-6-12(22)7-5-9)15-16(24)14(18(25)23-19(15)28-17)10-2-1-3-11(8-10)20(26)27/h1-8H,(H,26,27)(H2,23,24,25).
What are the key properties of 3-[2-chloro-3-(4-fluorophenyl)-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-5-yl]benzoic acid?
3-[2-chloro-3-(4-fluorophenyl)-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-5-yl]benzoic acid has a molecular weight of 415.83 g/mol, XLogP of 5.12, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-3-(4-fluorophenyl)-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-5-yl]benzoic acid is sourced from PubChem (CID 54747294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).