(7R)-7-(3-ethoxy-4-prop-2-ynoxyphenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid

C25H20FNO5S — CID 95061135

About (7R)-7-(3-ethoxy-4-prop-2-ynoxyphenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid

(7R)-7-(3-ethoxy-4-prop-2-ynoxyphenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 95061135) has the molecular formula C25H20FNO5S and a molecular weight of 465.50 g/mol. Its IUPAC name is (7R)-7-(3-ethoxy-4-prop-2-ynoxyphenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: (7R)-7-(3-ethoxy-4-prop-2-ynoxyphenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
• PubChem CID: 95061135
• Molecular Formula: C25H20FNO5S
• Molecular Weight: 465.50 g/mol
• Exact Mass: 465.10
• IUPAC Name: (7R)-7-(3-ethoxy-4-prop-2-ynoxyphenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
• SMILES: C#CCOc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(F)cc2)cc1OCC
• InChI: InChI=1S/C25H20FNO5S/c1-3-11-32-18-10-7-15(12-19(18)31-4-2)17-13-20(28)27-22-21(14-5-8-16(26)9-6-14)24(25(29)30)33-23(17)22/h1,5-10,12,17H,4,11,13H2,2H3,(H,27,28)(H,29,30)/t17-/m1/s1
• InChIKey: AXXMOQBLWONGEL-QGZVFWFLSA-N
• XLogP: 5.14
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.50
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (7R)-7-(3-ethoxy-4-prop-2-ynoxyphenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 95061135) is (7R)-7-(3-ethoxy-4-prop-2-ynoxyphenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

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

The canonical SMILES for (7R)-7-(3-ethoxy-4-prop-2-ynoxyphenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is C#CCOc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(F)cc2)cc1OCC.

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

The InChIKey is AXXMOQBLWONGEL-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H20FNO5S/c1-3-11-32-18-10-7-15(12-19(18)31-4-2)17-13-20(28)27-22-21(14-5-8-16(26)9-6-14)24(25(29)30)33-23(17)22/h1,5-10,12,17H,4,11,13H2,2H3,(H,27,28)(H,29,30)/t17-/m1/s1.

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

(7R)-7-(3-ethoxy-4-prop-2-ynoxyphenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 465.50 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-(3-ethoxy-4-prop-2-ynoxyphenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 95061135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).