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

C23H20FNO4S — CID 95061485

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

(7R)-3-(3-fluorophenyl)-5-oxo-7-(3-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 95061485) has the molecular formula C23H20FNO4S and a molecular weight of 425.48 g/mol. Its IUPAC name is (7R)-3-(3-fluorophenyl)-5-oxo-7-(3-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: (7R)-3-(3-fluorophenyl)-5-oxo-7-(3-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
• PubChem CID: 95061485
• Molecular Formula: C23H20FNO4S
• Molecular Weight: 425.48 g/mol
• Exact Mass: 425.11
• IUPAC Name: (7R)-3-(3-fluorophenyl)-5-oxo-7-(3-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
• SMILES: CC(C)Oc1cccc([C@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2cccc(F)c2)c1
• InChI: InChI=1S/C23H20FNO4S/c1-12(2)29-16-8-4-5-13(10-16)17-11-18(26)25-20-19(14-6-3-7-15(24)9-14)22(23(27)28)30-21(17)20/h3-10,12,17H,11H2,1-2H3,(H,25,26)(H,27,28)/t17-/m1/s1
• InChIKey: AUGJJPICWOZJOK-QGZVFWFLSA-N
• XLogP: 5.51
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.48
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (7R)-3-(3-fluorophenyl)-5-oxo-7-(3-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 95061485) is (7R)-3-(3-fluorophenyl)-5-oxo-7-(3-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

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

The canonical SMILES for (7R)-3-(3-fluorophenyl)-5-oxo-7-(3-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is CC(C)Oc1cccc([C@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2cccc(F)c2)c1.

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

The InChIKey is AUGJJPICWOZJOK-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H20FNO4S/c1-12(2)29-16-8-4-5-13(10-16)17-11-18(26)25-20-19(14-6-3-7-15(24)9-14)22(23(27)28)30-21(17)20/h3-10,12,17H,11H2,1-2H3,(H,25,26)(H,27,28)/t17-/m1/s1.

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

(7R)-3-(3-fluorophenyl)-5-oxo-7-(3-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 425.48 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-3-(3-fluorophenyl)-5-oxo-7-(3-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 95061485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).