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

C24H23NO5S — CID 53047039

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

7-(3-ethoxy-4-methoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 53047039) has the molecular formula C24H23NO5S and a molecular weight of 437.52 g/mol. Its IUPAC name is 7-(3-ethoxy-4-methoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-(3-ethoxy-4-methoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
• PubChem CID: 53047039
• Molecular Formula: C24H23NO5S
• Molecular Weight: 437.52 g/mol
• Exact Mass: 437.13
• IUPAC Name: 7-(3-ethoxy-4-methoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
• SMILES: CCOc1cc(C2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(C)cc2)ccc1OC
• InChI: InChI=1S/C24H23NO5S/c1-4-30-18-11-15(9-10-17(18)29-3)16-12-19(26)25-21-20(14-7-5-13(2)6-8-14)23(24(27)28)31-22(16)21/h5-11,16H,4,12H2,1-3H3,(H,25,26)(H,27,28)
• InChIKey: NFWRHWCGVPYZPH-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.52
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-(3-ethoxy-4-methoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?

The IUPAC name of 7-(3-ethoxy-4-methoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 53047039) is 7-(3-ethoxy-4-methoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

What is the SMILES notation for 7-(3-ethoxy-4-methoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?

The canonical SMILES for 7-(3-ethoxy-4-methoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is CCOc1cc(C2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(C)cc2)ccc1OC.

What is the InChIKey of 7-(3-ethoxy-4-methoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?

The InChIKey is NFWRHWCGVPYZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5S/c1-4-30-18-11-15(9-10-17(18)29-3)16-12-19(26)25-21-20(14-7-5-13(2)6-8-14)23(24(27)28)31-22(16)21/h5-11,16H,4,12H2,1-3H3,(H,25,26)(H,27,28).

What are the key properties of 7-(3-ethoxy-4-methoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?

7-(3-ethoxy-4-methoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 437.52 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-ethoxy-4-methoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 53047039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).