7-(3,4-dimethoxyphenyl)-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid

C22H18FNO5S — CID 53047215

IUPAC7-(3,4-dimethoxyphenyl)-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCOc1ccc(C2CC(=O)Nc3c2sc(C(=O)O)c3-c2cccc(F)c2)cc1OC
InChIInChI=1S/C22H18FNO5S/c1-28-15-7-6-11(9-16(15)29-2)14-10-17(25)24-19-18(12-4-3-5-13(23)8-12)21(22(26)27)30-20(14)19/h3-9,14H,10H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyPGMMEKHVSSUTQM-UHFFFAOYSA-N
MW427.45 g/mol
LogP4.74
Rot. Bonds5

About 7-(3,4-dimethoxyphenyl)-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid

7-(3,4-dimethoxyphenyl)-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 53047215) has the molecular formula C22H18FNO5S and a molecular weight of 427.45 g/mol. Its IUPAC name is 7-(3,4-dimethoxyphenyl)-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name7-(3,4-dimethoxyphenyl)-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
PubChem CID53047215
Molecular FormulaC22H18FNO5S
Molecular Weight427.45 g/mol
Exact Mass427.09
IUPAC Name7-(3,4-dimethoxyphenyl)-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCOc1ccc(C2CC(=O)Nc3c2sc(C(=O)O)c3-c2cccc(F)c2)cc1OC
InChIInChI=1S/C22H18FNO5S/c1-28-15-7-6-11(9-16(15)29-2)14-10-17(25)24-19-18(12-4-3-5-13(23)8-12)21(22(26)27)30-20(14)19/h3-9,14H,10H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyPGMMEKHVSSUTQM-UHFFFAOYSA-N
XLogP4.74
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dimethoxyphenyl)-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of 7-(3,4-dimethoxyphenyl)-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 53047215) is 7-(3,4-dimethoxyphenyl)-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 7-(3,4-dimethoxyphenyl)-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for 7-(3,4-dimethoxyphenyl)-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is COc1ccc(C2CC(=O)Nc3c2sc(C(=O)O)c3-c2cccc(F)c2)cc1OC.
What is the InChIKey of 7-(3,4-dimethoxyphenyl)-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is PGMMEKHVSSUTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FNO5S/c1-28-15-7-6-11(9-16(15)29-2)14-10-17(25)24-19-18(12-4-3-5-13(23)8-12)21(22(26)27)30-20(14)19/h3-9,14H,10H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 7-(3,4-dimethoxyphenyl)-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
7-(3,4-dimethoxyphenyl)-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 427.45 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dimethoxyphenyl)-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 53047215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).