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

C22H18ClNO5S — CID 53046971

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

3-(4-chlorophenyl)-7-(3-ethoxy-4-hydroxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 53046971) has the molecular formula C22H18ClNO5S and a molecular weight of 443.91 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-7-(3-ethoxy-4-hydroxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-7-(3-ethoxy-4-hydroxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
• PubChem CID: 53046971
• Molecular Formula: C22H18ClNO5S
• Molecular Weight: 443.91 g/mol
• Exact Mass: 443.06
• IUPAC Name: 3-(4-chlorophenyl)-7-(3-ethoxy-4-hydroxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
• SMILES: CCOc1cc(C2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(Cl)cc2)ccc1O
• InChI: InChI=1S/C22H18ClNO5S/c1-2-29-16-9-12(5-8-15(16)25)14-10-17(26)24-19-18(11-3-6-13(23)7-4-11)21(22(27)28)30-20(14)19/h3-9,14,25H,2,10H2,1H3,(H,24,26)(H,27,28)
• InChIKey: GXALZETYXLVSCX-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.91
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-(4-chlorophenyl)-7-(3-ethoxy-4-hydroxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 53046971) is 3-(4-chlorophenyl)-7-(3-ethoxy-4-hydroxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

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

The canonical SMILES for 3-(4-chlorophenyl)-7-(3-ethoxy-4-hydroxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is CCOc1cc(C2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(Cl)cc2)ccc1O.

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

The InChIKey is GXALZETYXLVSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO5S/c1-2-29-16-9-12(5-8-15(16)25)14-10-17(26)24-19-18(11-3-6-13(23)7-4-11)21(22(27)28)30-20(14)19/h3-9,14,25H,2,10H2,1H3,(H,24,26)(H,27,28).

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

3-(4-chlorophenyl)-7-(3-ethoxy-4-hydroxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 443.91 g/mol, XLogP of 5.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-7-(3-ethoxy-4-hydroxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 53046971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).