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

C21H16FNO4S — CID 16764681

IUPAC3-(4-fluorophenyl)-7-(2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCOc1ccccc1C1CC(=O)Nc2c1sc(C(=O)O)c2-c1ccc(F)cc1
InChIInChI=1S/C21H16FNO4S/c1-27-15-5-3-2-4-13(15)14-10-16(24)23-18-17(11-6-8-12(22)9-7-11)20(21(25)26)28-19(14)18/h2-9,14H,10H2,1H3,(H,23,24)(H,25,26)
InChIKeyHFXKDHGBMFZTGD-UHFFFAOYSA-N
MW397.43 g/mol
LogP4.74
Rot. Bonds4

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

3-(4-fluorophenyl)-7-(2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 16764681) has the molecular formula C21H16FNO4S and a molecular weight of 397.43 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-7-(2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-7-(2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
PubChem CID16764681
Molecular FormulaC21H16FNO4S
Molecular Weight397.43 g/mol
Exact Mass397.08
IUPAC Name3-(4-fluorophenyl)-7-(2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCOc1ccccc1C1CC(=O)Nc2c1sc(C(=O)O)c2-c1ccc(F)cc1
InChIInChI=1S/C21H16FNO4S/c1-27-15-5-3-2-4-13(15)14-10-16(24)23-18-17(11-6-8-12(22)9-7-11)20(21(25)26)28-19(14)18/h2-9,14H,10H2,1H3,(H,23,24)(H,25,26)
InChIKeyHFXKDHGBMFZTGD-UHFFFAOYSA-N
XLogP4.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-7-(2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of 3-(4-fluorophenyl)-7-(2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 16764681) is 3-(4-fluorophenyl)-7-(2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-7-(2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for 3-(4-fluorophenyl)-7-(2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is COc1ccccc1C1CC(=O)Nc2c1sc(C(=O)O)c2-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-7-(2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is HFXKDHGBMFZTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FNO4S/c1-27-15-5-3-2-4-13(15)14-10-16(24)23-18-17(11-6-8-12(22)9-7-11)20(21(25)26)28-19(14)18/h2-9,14H,10H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 3-(4-fluorophenyl)-7-(2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
3-(4-fluorophenyl)-7-(2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 397.43 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-7-(2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 16764681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).