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

C23H23NO4S2 — CID 95055224

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

(7S)-3-(4-methylphenyl)sulfonyl-7-(4-propoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 95055224) has the molecular formula C23H23NO4S2 and a molecular weight of 441.57 g/mol. Its IUPAC name is (7S)-3-(4-methylphenyl)sulfonyl-7-(4-propoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

• Compound Name: (7S)-3-(4-methylphenyl)sulfonyl-7-(4-propoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
• PubChem CID: 95055224
• Molecular Formula: C23H23NO4S2
• Molecular Weight: 441.57 g/mol
• Exact Mass: 441.11
• IUPAC Name: (7S)-3-(4-methylphenyl)sulfonyl-7-(4-propoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
• SMILES: CCCOc1ccc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(C)cc4)csc32)cc1
• InChI: InChI=1S/C23H23NO4S2/c1-3-12-28-17-8-6-16(7-9-17)19-13-21(25)24-22-20(14-29-23(19)22)30(26,27)18-10-4-15(2)5-11-18/h4-11,14,19H,3,12-13H2,1-2H3,(H,24,25)/t19-/m0/s1
• InChIKey: OAULGZHNEWHWMR-IBGZPJMESA-N
• XLogP: 5.15
• TPSA: 72.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.57
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (7S)-3-(4-methylphenyl)sulfonyl-7-(4-propoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 95055224) is (7S)-3-(4-methylphenyl)sulfonyl-7-(4-propoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

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

The canonical SMILES for (7S)-3-(4-methylphenyl)sulfonyl-7-(4-propoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is CCCOc1ccc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(C)cc4)csc32)cc1.

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

The InChIKey is OAULGZHNEWHWMR-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23NO4S2/c1-3-12-28-17-8-6-16(7-9-17)19-13-21(25)24-22-20(14-29-23(19)22)30(26,27)18-10-4-15(2)5-11-18/h4-11,14,19H,3,12-13H2,1-2H3,(H,24,25)/t19-/m0/s1.

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

(7S)-3-(4-methylphenyl)sulfonyl-7-(4-propoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 441.57 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-3-(4-methylphenyl)sulfonyl-7-(4-propoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 95055224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).