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

C22H19NO5S — CID 26413825

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

(7R)-7-(2,3-dimethoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 26413825) has the molecular formula C22H19NO5S and a molecular weight of 409.46 g/mol. Its IUPAC name is (7R)-7-(2,3-dimethoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: (7R)-7-(2,3-dimethoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
• PubChem CID: 26413825
• Molecular Formula: C22H19NO5S
• Molecular Weight: 409.46 g/mol
• Exact Mass: 409.10
• IUPAC Name: (7R)-7-(2,3-dimethoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
• SMILES: COc1cccc([C@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)c1OC
• InChI: InChI=1S/C22H19NO5S/c1-27-15-10-6-9-13(19(15)28-2)14-11-16(24)23-18-17(12-7-4-3-5-8-12)21(22(25)26)29-20(14)18/h3-10,14H,11H2,1-2H3,(H,23,24)(H,25,26)/t14-/m1/s1
• InChIKey: GPERPDKXLVXDHU-CQSZACIVSA-N
• XLogP: 4.60
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.46
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (7R)-7-(2,3-dimethoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 26413825) is (7R)-7-(2,3-dimethoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

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

The canonical SMILES for (7R)-7-(2,3-dimethoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is COc1cccc([C@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)c1OC.

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

The InChIKey is GPERPDKXLVXDHU-CQSZACIVSA-N. The full InChI is InChI=1S/C22H19NO5S/c1-27-15-10-6-9-13(19(15)28-2)14-11-16(24)23-18-17(12-7-4-3-5-8-12)21(22(25)26)29-20(14)18/h3-10,14H,11H2,1-2H3,(H,23,24)(H,25,26)/t14-/m1/s1.

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

(7R)-7-(2,3-dimethoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 409.46 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-(2,3-dimethoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 26413825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).