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

C23H21NO3S — CID 95060831

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

(7R)-5-oxo-3-phenyl-7-(4-propan-2-ylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 95060831) has the molecular formula C23H21NO3S and a molecular weight of 391.49 g/mol. Its IUPAC name is (7R)-5-oxo-3-phenyl-7-(4-propan-2-ylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: (7R)-5-oxo-3-phenyl-7-(4-propan-2-ylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
• PubChem CID: 95060831
• Molecular Formula: C23H21NO3S
• Molecular Weight: 391.49 g/mol
• Exact Mass: 391.12
• IUPAC Name: (7R)-5-oxo-3-phenyl-7-(4-propan-2-ylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
• SMILES: CC(C)c1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)cc1
• InChI: InChI=1S/C23H21NO3S/c1-13(2)14-8-10-15(11-9-14)17-12-18(25)24-20-19(16-6-4-3-5-7-16)22(23(26)27)28-21(17)20/h3-11,13,17H,12H2,1-2H3,(H,24,25)(H,26,27)/t17-/m1/s1
• InChIKey: ZZKDIEPIGFJLBZ-QGZVFWFLSA-N
• XLogP: 5.71
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.49
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (7R)-5-oxo-3-phenyl-7-(4-propan-2-ylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 95060831) is (7R)-5-oxo-3-phenyl-7-(4-propan-2-ylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

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

The canonical SMILES for (7R)-5-oxo-3-phenyl-7-(4-propan-2-ylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is CC(C)c1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)cc1.

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

The InChIKey is ZZKDIEPIGFJLBZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H21NO3S/c1-13(2)14-8-10-15(11-9-14)17-12-18(25)24-20-19(16-6-4-3-5-7-16)22(23(26)27)28-21(17)20/h3-11,13,17H,12H2,1-2H3,(H,24,25)(H,26,27)/t17-/m1/s1.

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

(7R)-5-oxo-3-phenyl-7-(4-propan-2-ylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 391.49 g/mol, XLogP of 5.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-5-oxo-3-phenyl-7-(4-propan-2-ylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 95060831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).