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

C25H27NO5S2 — CID 95061688

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

(7S)-7-(3-ethoxy-4-propoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 95061688) has the molecular formula C25H27NO5S2 and a molecular weight of 485.63 g/mol. Its IUPAC name is (7S)-7-(3-ethoxy-4-propoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

• Compound Name: (7S)-7-(3-ethoxy-4-propoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
• PubChem CID: 95061688
• Molecular Formula: C25H27NO5S2
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.13
• IUPAC Name: (7S)-7-(3-ethoxy-4-propoxyphenyl)-3-(4-methylphenyl)sulfonyl-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)cc1OCC
• InChI: InChI=1S/C25H27NO5S2/c1-4-12-31-20-11-8-17(13-21(20)30-5-2)19-14-23(27)26-24-22(15-32-25(19)24)33(28,29)18-9-6-16(3)7-10-18/h6-11,13,15,19H,4-5,12,14H2,1-3H3,(H,26,27)/t19-/m0/s1
• InChIKey: CQESGFAEAXRPRY-IBGZPJMESA-N
• XLogP: 5.55
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (7S)-7-(3-ethoxy-4-propoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 95061688) is (7S)-7-(3-ethoxy-4-propoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

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

The canonical SMILES for (7S)-7-(3-ethoxy-4-propoxyphenyl)-3-(4-methylphenyl)sulfonyl-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)cc1OCC.

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

The InChIKey is CQESGFAEAXRPRY-IBGZPJMESA-N. The full InChI is InChI=1S/C25H27NO5S2/c1-4-12-31-20-11-8-17(13-21(20)30-5-2)19-14-23(27)26-24-22(15-32-25(19)24)33(28,29)18-9-6-16(3)7-10-18/h6-11,13,15,19H,4-5,12,14H2,1-3H3,(H,26,27)/t19-/m0/s1.

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

(7S)-7-(3-ethoxy-4-propoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 485.63 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-(3-ethoxy-4-propoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 95061688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).