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

C25H27NO4S — CID 94086129

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

(7R)-7-(2-butoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 94086129) has the molecular formula C25H27NO4S and a molecular weight of 437.56 g/mol. Its IUPAC name is (7R)-7-(2-butoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

• Compound Name: (7R)-7-(2-butoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
• PubChem CID: 94086129
• Molecular Formula: C25H27NO4S
• Molecular Weight: 437.56 g/mol
• Exact Mass: 437.17
• IUPAC Name: (7R)-7-(2-butoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
• SMILES: CCCCOc1c(OC)cccc1[C@H]1CC(=O)Nc2c(-c3ccc(OC)cc3)csc21
• InChI: InChI=1S/C25H27NO4S/c1-4-5-13-30-24-18(7-6-8-21(24)29-3)19-14-22(27)26-23-20(15-31-25(19)23)16-9-11-17(28-2)12-10-16/h6-12,15,19H,4-5,13-14H2,1-3H3,(H,26,27)/t19-/m1/s1
• InChIKey: UHKMOFIAALLFOT-LJQANCHMSA-N
• XLogP: 6.09
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.56
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (7R)-7-(2-butoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 94086129) is (7R)-7-(2-butoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

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

The canonical SMILES for (7R)-7-(2-butoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is CCCCOc1c(OC)cccc1[C@H]1CC(=O)Nc2c(-c3ccc(OC)cc3)csc21.

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

The InChIKey is UHKMOFIAALLFOT-LJQANCHMSA-N. The full InChI is InChI=1S/C25H27NO4S/c1-4-5-13-30-24-18(7-6-8-21(24)29-3)19-14-22(27)26-23-20(15-31-25(19)23)16-9-11-17(28-2)12-10-16/h6-12,15,19H,4-5,13-14H2,1-3H3,(H,26,27)/t19-/m1/s1.

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

(7R)-7-(2-butoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 437.56 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-(2-butoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 94086129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).