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

C24H25NO4S2 — CID 95061728

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

(7R)-3-(4-methylphenyl)sulfonyl-7-[4-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 95061728) has the molecular formula C24H25NO4S2 and a molecular weight of 455.60 g/mol. Its IUPAC name is (7R)-3-(4-methylphenyl)sulfonyl-7-[4-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

• Compound Name: (7R)-3-(4-methylphenyl)sulfonyl-7-[4-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
• PubChem CID: 95061728
• Molecular Formula: C24H25NO4S2
• Molecular Weight: 455.60 g/mol
• Exact Mass: 455.12
• IUPAC Name: (7R)-3-(4-methylphenyl)sulfonyl-7-[4-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
• SMILES: Cc1ccc(S(=O)(=O)c2csc3c2NC(=O)C[C@@H]3c2ccc(OCC(C)C)cc2)cc1
• InChI: InChI=1S/C24H25NO4S2/c1-15(2)13-29-18-8-6-17(7-9-18)20-12-22(26)25-23-21(14-30-24(20)23)31(27,28)19-10-4-16(3)5-11-19/h4-11,14-15,20H,12-13H2,1-3H3,(H,25,26)/t20-/m1/s1
• InChIKey: OEQOABRWNDDZGL-HXUWFJFHSA-N
• XLogP: 5.40
• TPSA: 72.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.60
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (7R)-3-(4-methylphenyl)sulfonyl-7-[4-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 95061728) is (7R)-3-(4-methylphenyl)sulfonyl-7-[4-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

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

The canonical SMILES for (7R)-3-(4-methylphenyl)sulfonyl-7-[4-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is Cc1ccc(S(=O)(=O)c2csc3c2NC(=O)C[C@@H]3c2ccc(OCC(C)C)cc2)cc1.

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

The InChIKey is OEQOABRWNDDZGL-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H25NO4S2/c1-15(2)13-29-18-8-6-17(7-9-18)20-12-22(26)25-23-21(14-30-24(20)23)31(27,28)19-10-4-16(3)5-11-19/h4-11,14-15,20H,12-13H2,1-3H3,(H,25,26)/t20-/m1/s1.

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

(7R)-3-(4-methylphenyl)sulfonyl-7-[4-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 455.60 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-3-(4-methylphenyl)sulfonyl-7-[4-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 95061728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).