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

C24H22FNO5S — CID 95061480

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

(7S)-3-(3-fluorophenyl)-7-(3-methoxy-2-propan-2-yloxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 95061480) has the molecular formula C24H22FNO5S and a molecular weight of 455.51 g/mol. Its IUPAC name is (7S)-3-(3-fluorophenyl)-7-(3-methoxy-2-propan-2-yloxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: (7S)-3-(3-fluorophenyl)-7-(3-methoxy-2-propan-2-yloxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
• PubChem CID: 95061480
• Molecular Formula: C24H22FNO5S
• Molecular Weight: 455.51 g/mol
• Exact Mass: 455.12
• IUPAC Name: (7S)-3-(3-fluorophenyl)-7-(3-methoxy-2-propan-2-yloxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
• SMILES: COc1cccc([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2cccc(F)c2)c1OC(C)C
• InChI: InChI=1S/C24H22FNO5S/c1-12(2)31-21-15(8-5-9-17(21)30-3)16-11-18(27)26-20-19(13-6-4-7-14(25)10-13)23(24(28)29)32-22(16)20/h4-10,12,16H,11H2,1-3H3,(H,26,27)(H,28,29)/t16-/m0/s1
• InChIKey: HLDWYIGZKQPEBU-INIZCTEOSA-N
• XLogP: 5.52
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.51
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (7S)-3-(3-fluorophenyl)-7-(3-methoxy-2-propan-2-yloxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 95061480) is (7S)-3-(3-fluorophenyl)-7-(3-methoxy-2-propan-2-yloxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

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

The canonical SMILES for (7S)-3-(3-fluorophenyl)-7-(3-methoxy-2-propan-2-yloxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is COc1cccc([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2cccc(F)c2)c1OC(C)C.

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

The InChIKey is HLDWYIGZKQPEBU-INIZCTEOSA-N. The full InChI is InChI=1S/C24H22FNO5S/c1-12(2)31-21-15(8-5-9-17(21)30-3)16-11-18(27)26-20-19(13-6-4-7-14(25)10-13)23(24(28)29)32-22(16)20/h4-10,12,16H,11H2,1-3H3,(H,26,27)(H,28,29)/t16-/m0/s1.

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

(7S)-3-(3-fluorophenyl)-7-(3-methoxy-2-propan-2-yloxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 455.51 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-3-(3-fluorophenyl)-7-(3-methoxy-2-propan-2-yloxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 95061480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).