3-(4-methoxyphenyl)-7-(2-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one

C23H21NO3S — CID 50811490

About 3-(4-methoxyphenyl)-7-(2-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one

3-(4-methoxyphenyl)-7-(2-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 50811490) has the molecular formula C23H21NO3S and a molecular weight of 391.49 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-7-(2-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

• Compound Name: 3-(4-methoxyphenyl)-7-(2-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
• PubChem CID: 50811490
• Molecular Formula: C23H21NO3S
• Molecular Weight: 391.49 g/mol
• Exact Mass: 391.12
• IUPAC Name: 3-(4-methoxyphenyl)-7-(2-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
• SMILES: C=CCOc1ccccc1C1CC(=O)Nc2c(-c3ccc(OC)cc3)csc21
• InChI: InChI=1S/C23H21NO3S/c1-3-12-27-20-7-5-4-6-17(20)18-13-21(25)24-22-19(14-28-23(18)22)15-8-10-16(26-2)11-9-15/h3-11,14,18H,1,12-13H2,2H3,(H,24,25)
• InChIKey: QRZRYWWKMRSOEU-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.49
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-7-(2-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?

The IUPAC name of 3-(4-methoxyphenyl)-7-(2-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 50811490) is 3-(4-methoxyphenyl)-7-(2-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

What is the SMILES notation for 3-(4-methoxyphenyl)-7-(2-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?

The canonical SMILES for 3-(4-methoxyphenyl)-7-(2-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is C=CCOc1ccccc1C1CC(=O)Nc2c(-c3ccc(OC)cc3)csc21.

What is the InChIKey of 3-(4-methoxyphenyl)-7-(2-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?

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

What are the key properties of 3-(4-methoxyphenyl)-7-(2-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?

3-(4-methoxyphenyl)-7-(2-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 391.49 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methoxyphenyl)-7-(2-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 50811490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).