7-(3,4-diethoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one

C24H25NO5S2 — CID 53047524

About 7-(3,4-diethoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one

7-(3,4-diethoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 53047524) has the molecular formula C24H25NO5S2 and a molecular weight of 471.60 g/mol. Its IUPAC name is 7-(3,4-diethoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

• Compound Name: 7-(3,4-diethoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
• PubChem CID: 53047524
• Molecular Formula: C24H25NO5S2
• Molecular Weight: 471.60 g/mol
• Exact Mass: 471.12
• IUPAC Name: 7-(3,4-diethoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
• SMILES: CCOc1ccc(C2CC(=O)Nc3c(S(=O)(=O)c4cccc(C)c4)csc32)cc1OCC
• InChI: InChI=1S/C24H25NO5S2/c1-4-29-19-10-9-16(12-20(19)30-5-2)18-13-22(26)25-23-21(14-31-24(18)23)32(27,28)17-8-6-7-15(3)11-17/h6-12,14,18H,4-5,13H2,1-3H3,(H,25,26)
• InChIKey: MIWHSQDUEOJLEJ-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.60
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 7-(3,4-diethoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 53047524) is 7-(3,4-diethoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

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

The canonical SMILES for 7-(3,4-diethoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is CCOc1ccc(C2CC(=O)Nc3c(S(=O)(=O)c4cccc(C)c4)csc32)cc1OCC.

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

The InChIKey is MIWHSQDUEOJLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO5S2/c1-4-29-19-10-9-16(12-20(19)30-5-2)18-13-22(26)25-23-21(14-31-24(18)23)32(27,28)17-8-6-7-15(3)11-17/h6-12,14,18H,4-5,13H2,1-3H3,(H,25,26).

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

7-(3,4-diethoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 471.60 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3,4-diethoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 53047524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).