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

C22H18FNO3S — CID 95061105

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

(7R)-7-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 95061105) has the molecular formula C22H18FNO3S and a molecular weight of 395.46 g/mol. Its IUPAC name is (7R)-7-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: (7R)-7-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
• PubChem CID: 95061105
• Molecular Formula: C22H18FNO3S
• Molecular Weight: 395.46 g/mol
• Exact Mass: 395.10
• IUPAC Name: (7R)-7-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
• SMILES: Cc1ccc(C)c([C@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(F)cc2)c1
• InChI: InChI=1S/C22H18FNO3S/c1-11-3-4-12(2)15(9-11)16-10-17(25)24-19-18(13-5-7-14(23)8-6-13)21(22(26)27)28-20(16)19/h3-9,16H,10H2,1-2H3,(H,24,25)(H,26,27)/t16-/m1/s1
• InChIKey: ORTBAUWBXJBJEG-MRXNPFEDSA-N
• XLogP: 5.34
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.46
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (7R)-7-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 95061105) is (7R)-7-(2,5-dimethylphenyl)-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-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?

The canonical SMILES for (7R)-7-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is Cc1ccc(C)c([C@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(F)cc2)c1.

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

The InChIKey is ORTBAUWBXJBJEG-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H18FNO3S/c1-11-3-4-12(2)15(9-11)16-10-17(25)24-19-18(13-5-7-14(23)8-6-13)21(22(26)27)28-20(16)19/h3-9,16H,10H2,1-2H3,(H,24,25)(H,26,27)/t16-/m1/s1.

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

(7R)-7-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 395.46 g/mol, XLogP of 5.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 95061105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).