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

C24H20FNO3S — CID 94086555

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

(7R)-7-(3-ethoxy-4-prop-2-ynoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 94086555) has the molecular formula C24H20FNO3S and a molecular weight of 421.49 g/mol. Its IUPAC name is (7R)-7-(3-ethoxy-4-prop-2-ynoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

• Compound Name: (7R)-7-(3-ethoxy-4-prop-2-ynoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
• PubChem CID: 94086555
• Molecular Formula: C24H20FNO3S
• Molecular Weight: 421.49 g/mol
• Exact Mass: 421.11
• IUPAC Name: (7R)-7-(3-ethoxy-4-prop-2-ynoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
• SMILES: C#CCOc1ccc([C@H]2CC(=O)Nc3c(-c4ccc(F)cc4)csc32)cc1OCC
• InChI: InChI=1S/C24H20FNO3S/c1-3-11-29-20-10-7-16(12-21(20)28-4-2)18-13-22(27)26-23-19(14-30-24(18)23)15-5-8-17(25)9-6-15/h1,5-10,12,14,18H,4,11,13H2,2H3,(H,26,27)/t18-/m1/s1
• InChIKey: JTGORPQUYLOEFY-GOSISDBHSA-N
• XLogP: 5.44
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.49
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (7R)-7-(3-ethoxy-4-prop-2-ynoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 94086555) is (7R)-7-(3-ethoxy-4-prop-2-ynoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

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

The canonical SMILES for (7R)-7-(3-ethoxy-4-prop-2-ynoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is C#CCOc1ccc([C@H]2CC(=O)Nc3c(-c4ccc(F)cc4)csc32)cc1OCC.

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

The InChIKey is JTGORPQUYLOEFY-GOSISDBHSA-N. The full InChI is InChI=1S/C24H20FNO3S/c1-3-11-29-20-10-7-16(12-21(20)28-4-2)18-13-22(27)26-23-19(14-30-24(18)23)15-5-8-17(25)9-6-15/h1,5-10,12,14,18H,4,11,13H2,2H3,(H,26,27)/t18-/m1/s1.

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

(7R)-7-(3-ethoxy-4-prop-2-ynoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 421.49 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-(3-ethoxy-4-prop-2-ynoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 94086555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).