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

C24H22FNO5S — CID 95061431

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

(7R)-3-(3-fluorophenyl)-7-(3-methoxy-4-propan-2-yloxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 95061431) has the molecular formula C24H22FNO5S and a molecular weight of 455.51 g/mol. Its IUPAC name is (7R)-3-(3-fluorophenyl)-7-(3-methoxy-4-propan-2-yloxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: (7R)-3-(3-fluorophenyl)-7-(3-methoxy-4-propan-2-yloxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
• PubChem CID: 95061431
• Molecular Formula: C24H22FNO5S
• Molecular Weight: 455.51 g/mol
• Exact Mass: 455.12
• IUPAC Name: (7R)-3-(3-fluorophenyl)-7-(3-methoxy-4-propan-2-yloxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
• SMILES: COc1cc([C@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2cccc(F)c2)ccc1OC(C)C
• InChI: InChI=1S/C24H22FNO5S/c1-12(2)31-17-8-7-13(10-18(17)30-3)16-11-19(27)26-21-20(14-5-4-6-15(25)9-14)23(24(28)29)32-22(16)21/h4-10,12,16H,11H2,1-3H3,(H,26,27)(H,28,29)/t16-/m1/s1
• InChIKey: XDXFEWVFAZTKLV-MRXNPFEDSA-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 (7R)-3-(3-fluorophenyl)-7-(3-methoxy-4-propan-2-yloxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?

The IUPAC name of (7R)-3-(3-fluorophenyl)-7-(3-methoxy-4-propan-2-yloxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 95061431) is (7R)-3-(3-fluorophenyl)-7-(3-methoxy-4-propan-2-yloxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

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

The canonical SMILES for (7R)-3-(3-fluorophenyl)-7-(3-methoxy-4-propan-2-yloxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is COc1cc([C@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2cccc(F)c2)ccc1OC(C)C.

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

The InChIKey is XDXFEWVFAZTKLV-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H22FNO5S/c1-12(2)31-17-8-7-13(10-18(17)30-3)16-11-19(27)26-21-20(14-5-4-6-15(25)9-14)23(24(28)29)32-22(16)21/h4-10,12,16H,11H2,1-3H3,(H,26,27)(H,28,29)/t16-/m1/s1.

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

(7R)-3-(3-fluorophenyl)-7-(3-methoxy-4-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 (7R)-3-(3-fluorophenyl)-7-(3-methoxy-4-propan-2-yloxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 95061431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).