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

C23H20FNO3S — CID 50811430

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

3-(4-fluorophenyl)-7-(3-methoxy-4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 50811430) has the molecular formula C23H20FNO3S and a molecular weight of 409.48 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-7-(3-methoxy-4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

• Compound Name: 3-(4-fluorophenyl)-7-(3-methoxy-4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
• PubChem CID: 50811430
• Molecular Formula: C23H20FNO3S
• Molecular Weight: 409.48 g/mol
• Exact Mass: 409.11
• IUPAC Name: 3-(4-fluorophenyl)-7-(3-methoxy-4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
• SMILES: C=CCOc1ccc(C2CC(=O)Nc3c(-c4ccc(F)cc4)csc32)cc1OC
• InChI: InChI=1S/C23H20FNO3S/c1-3-10-28-19-9-6-15(11-20(19)27-2)17-12-21(26)25-22-18(13-29-23(17)22)14-4-7-16(24)8-5-14/h3-9,11,13,17H,1,10,12H2,2H3,(H,25,26)
• InChIKey: IOEPCDBTZKGYPW-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.48
LogP ≤ 5	5.60
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-fluorophenyl)-7-(3-methoxy-4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?

The IUPAC name of 3-(4-fluorophenyl)-7-(3-methoxy-4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 50811430) is 3-(4-fluorophenyl)-7-(3-methoxy-4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

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

The canonical SMILES for 3-(4-fluorophenyl)-7-(3-methoxy-4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is C=CCOc1ccc(C2CC(=O)Nc3c(-c4ccc(F)cc4)csc32)cc1OC.

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

The InChIKey is IOEPCDBTZKGYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO3S/c1-3-10-28-19-9-6-15(11-20(19)27-2)17-12-21(26)25-22-18(13-29-23(17)22)14-4-7-16(24)8-5-14/h3-9,11,13,17H,1,10,12H2,2H3,(H,25,26).

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

3-(4-fluorophenyl)-7-(3-methoxy-4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 409.48 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenyl)-7-(3-methoxy-4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 50811430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).