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

C23H21NO4S — CID 53047045

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

7-(3-ethoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 53047045) has the molecular formula C23H21NO4S and a molecular weight of 407.49 g/mol. Its IUPAC name is 7-(3-ethoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-(3-ethoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
• PubChem CID: 53047045
• Molecular Formula: C23H21NO4S
• Molecular Weight: 407.49 g/mol
• Exact Mass: 407.12
• IUPAC Name: 7-(3-ethoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
• SMILES: CCOc1cccc(C2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(C)cc2)c1
• InChI: InChI=1S/C23H21NO4S/c1-3-28-16-6-4-5-15(11-16)17-12-18(25)24-20-19(14-9-7-13(2)8-10-14)22(23(26)27)29-21(17)20/h4-11,17H,3,12H2,1-2H3,(H,24,25)(H,26,27)
• InChIKey: UPNIGFQKTLHLTQ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.49
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 7-(3-ethoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 53047045) is 7-(3-ethoxyphenyl)-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-ethoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?

The canonical SMILES for 7-(3-ethoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is CCOc1cccc(C2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(C)cc2)c1.

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

The InChIKey is UPNIGFQKTLHLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4S/c1-3-28-16-6-4-5-15(11-16)17-12-18(25)24-20-19(14-9-7-13(2)8-10-14)22(23(26)27)29-21(17)20/h4-11,17H,3,12H2,1-2H3,(H,24,25)(H,26,27).

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

7-(3-ethoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 407.49 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-ethoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 53047045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).