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

C21H19NO4S2 — CID 95055328

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

(7R)-7-(3-methoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 95055328) has the molecular formula C21H19NO4S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is (7R)-7-(3-methoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

• Compound Name: (7R)-7-(3-methoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
• PubChem CID: 95055328
• Molecular Formula: C21H19NO4S2
• Molecular Weight: 413.52 g/mol
• Exact Mass: 413.08
• IUPAC Name: (7R)-7-(3-methoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
• SMILES: COc1cccc([C@H]2CC(=O)Nc3c(S(=O)(=O)c4cccc(C)c4)csc32)c1
• InChI: InChI=1S/C21H19NO4S2/c1-13-5-3-8-16(9-13)28(24,25)18-12-27-21-17(11-19(23)22-20(18)21)14-6-4-7-15(10-14)26-2/h3-10,12,17H,11H2,1-2H3,(H,22,23)/t17-/m1/s1
• InChIKey: YNAHDCZNEKPYLY-QGZVFWFLSA-N
• XLogP: 4.37
• TPSA: 72.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.52
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (7R)-7-(3-methoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 95055328) is (7R)-7-(3-methoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

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

The canonical SMILES for (7R)-7-(3-methoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is COc1cccc([C@H]2CC(=O)Nc3c(S(=O)(=O)c4cccc(C)c4)csc32)c1.

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

The InChIKey is YNAHDCZNEKPYLY-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H19NO4S2/c1-13-5-3-8-16(9-13)28(24,25)18-12-27-21-17(11-19(23)22-20(18)21)14-6-4-7-15(10-14)26-2/h3-10,12,17H,11H2,1-2H3,(H,22,23)/t17-/m1/s1.

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

(7R)-7-(3-methoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 413.52 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-(3-methoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 95055328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).