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

C22H19NO5S — CID 95060796

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

(7S)-7-(3-ethoxy-4-hydroxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 95060796) has the molecular formula C22H19NO5S and a molecular weight of 409.46 g/mol. Its IUPAC name is (7S)-7-(3-ethoxy-4-hydroxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: (7S)-7-(3-ethoxy-4-hydroxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
• PubChem CID: 95060796
• Molecular Formula: C22H19NO5S
• Molecular Weight: 409.46 g/mol
• Exact Mass: 409.10
• IUPAC Name: (7S)-7-(3-ethoxy-4-hydroxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
• SMILES: CCOc1cc([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)ccc1O
• InChI: InChI=1S/C22H19NO5S/c1-2-28-16-10-13(8-9-15(16)24)14-11-17(25)23-19-18(12-6-4-3-5-7-12)21(22(26)27)29-20(14)19/h3-10,14,24H,2,11H2,1H3,(H,23,25)(H,26,27)/t14-/m0/s1
• InChIKey: FAYZSFSAGUYLOE-AWEZNQCLSA-N
• XLogP: 4.69
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• 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	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (7S)-7-(3-ethoxy-4-hydroxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 95060796) is (7S)-7-(3-ethoxy-4-hydroxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

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

The canonical SMILES for (7S)-7-(3-ethoxy-4-hydroxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is CCOc1cc([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)ccc1O.

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

The InChIKey is FAYZSFSAGUYLOE-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H19NO5S/c1-2-28-16-10-13(8-9-15(16)24)14-11-17(25)23-19-18(12-6-4-3-5-7-12)21(22(26)27)29-20(14)19/h3-10,14,24H,2,11H2,1H3,(H,23,25)(H,26,27)/t14-/m0/s1.

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

(7S)-7-(3-ethoxy-4-hydroxyphenyl)-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 4.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-(3-ethoxy-4-hydroxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 95060796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).