(7S)-7-(4-methoxy-3-prop-2-enoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid

C24H21NO5S — CID 26433843

About (7S)-7-(4-methoxy-3-prop-2-enoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid

(7S)-7-(4-methoxy-3-prop-2-enoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 26433843) has the molecular formula C24H21NO5S and a molecular weight of 435.50 g/mol. Its IUPAC name is (7S)-7-(4-methoxy-3-prop-2-enoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: (7S)-7-(4-methoxy-3-prop-2-enoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
• PubChem CID: 26433843
• Molecular Formula: C24H21NO5S
• Molecular Weight: 435.50 g/mol
• Exact Mass: 435.11
• IUPAC Name: (7S)-7-(4-methoxy-3-prop-2-enoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
• SMILES: C=CCOc1cc([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)ccc1OC
• InChI: InChI=1S/C24H21NO5S/c1-3-11-30-18-12-15(9-10-17(18)29-2)16-13-19(26)25-21-20(14-7-5-4-6-8-14)23(24(27)28)31-22(16)21/h3-10,12,16H,1,11,13H2,2H3,(H,25,26)(H,27,28)/t16-/m0/s1
• InChIKey: YGEZDVLQHUTZIV-INIZCTEOSA-N
• XLogP: 5.16
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.50
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (7S)-7-(4-methoxy-3-prop-2-enoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 26433843) is (7S)-7-(4-methoxy-3-prop-2-enoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

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

The canonical SMILES for (7S)-7-(4-methoxy-3-prop-2-enoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is C=CCOc1cc([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)ccc1OC.

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

The InChIKey is YGEZDVLQHUTZIV-INIZCTEOSA-N. The full InChI is InChI=1S/C24H21NO5S/c1-3-11-30-18-12-15(9-10-17(18)29-2)16-13-19(26)25-21-20(14-7-5-4-6-8-14)23(24(27)28)31-22(16)21/h3-10,12,16H,1,11,13H2,2H3,(H,25,26)(H,27,28)/t16-/m0/s1.

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

(7S)-7-(4-methoxy-3-prop-2-enoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 435.50 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-(4-methoxy-3-prop-2-enoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 26433843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).