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

C22H18ClNO5S — CID 95060949

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

(7R)-3-(4-chlorophenyl)-7-(2,5-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 95060949) has the molecular formula C22H18ClNO5S and a molecular weight of 443.91 g/mol. Its IUPAC name is (7R)-3-(4-chlorophenyl)-7-(2,5-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: (7R)-3-(4-chlorophenyl)-7-(2,5-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
• PubChem CID: 95060949
• Molecular Formula: C22H18ClNO5S
• Molecular Weight: 443.91 g/mol
• Exact Mass: 443.06
• IUPAC Name: (7R)-3-(4-chlorophenyl)-7-(2,5-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
• SMILES: COc1ccc(OC)c([C@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(Cl)cc2)c1
• InChI: InChI=1S/C22H18ClNO5S/c1-28-13-7-8-16(29-2)14(9-13)15-10-17(25)24-19-18(11-3-5-12(23)6-4-11)21(22(26)27)30-20(15)19/h3-9,15H,10H2,1-2H3,(H,24,25)(H,26,27)/t15-/m1/s1
• InChIKey: MXHCGSJARIEEDM-OAHLLOKOSA-N
• XLogP: 5.26
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.91
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (7R)-3-(4-chlorophenyl)-7-(2,5-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 95060949) is (7R)-3-(4-chlorophenyl)-7-(2,5-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

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

The canonical SMILES for (7R)-3-(4-chlorophenyl)-7-(2,5-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is COc1ccc(OC)c([C@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(Cl)cc2)c1.

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

The InChIKey is MXHCGSJARIEEDM-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H18ClNO5S/c1-28-13-7-8-16(29-2)14(9-13)15-10-17(25)24-19-18(11-3-5-12(23)6-4-11)21(22(26)27)30-20(15)19/h3-9,15H,10H2,1-2H3,(H,24,25)(H,26,27)/t15-/m1/s1.

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

(7R)-3-(4-chlorophenyl)-7-(2,5-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 443.91 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-3-(4-chlorophenyl)-7-(2,5-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 95060949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).