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

C23H20FNO5S — CID 95061369

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

(7R)-7-(2-ethoxy-3-methoxyphenyl)-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 95061369) has the molecular formula C23H20FNO5S and a molecular weight of 441.48 g/mol. Its IUPAC name is (7R)-7-(2-ethoxy-3-methoxyphenyl)-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: (7R)-7-(2-ethoxy-3-methoxyphenyl)-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
• PubChem CID: 95061369
• Molecular Formula: C23H20FNO5S
• Molecular Weight: 441.48 g/mol
• Exact Mass: 441.10
• IUPAC Name: (7R)-7-(2-ethoxy-3-methoxyphenyl)-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
• SMILES: CCOc1c(OC)cccc1[C@H]1CC(=O)Nc2c1sc(C(=O)O)c2-c1cccc(F)c1
• InChI: InChI=1S/C23H20FNO5S/c1-3-30-20-14(8-5-9-16(20)29-2)15-11-17(26)25-19-18(12-6-4-7-13(24)10-12)22(23(27)28)31-21(15)19/h4-10,15H,3,11H2,1-2H3,(H,25,26)(H,27,28)/t15-/m1/s1
• InChIKey: ODBSIYJAOQFLLE-OAHLLOKOSA-N
• XLogP: 5.13
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.48
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (7R)-7-(2-ethoxy-3-methoxyphenyl)-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 95061369) is (7R)-7-(2-ethoxy-3-methoxyphenyl)-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

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

The canonical SMILES for (7R)-7-(2-ethoxy-3-methoxyphenyl)-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is CCOc1c(OC)cccc1[C@H]1CC(=O)Nc2c1sc(C(=O)O)c2-c1cccc(F)c1.

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

The InChIKey is ODBSIYJAOQFLLE-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H20FNO5S/c1-3-30-20-14(8-5-9-16(20)29-2)15-11-17(26)25-19-18(12-6-4-7-13(24)10-12)22(23(27)28)31-21(15)19/h4-10,15H,3,11H2,1-2H3,(H,25,26)(H,27,28)/t15-/m1/s1.

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

(7R)-7-(2-ethoxy-3-methoxyphenyl)-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 441.48 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-(2-ethoxy-3-methoxyphenyl)-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 95061369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).