8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylthieno[2,3-b]pyridin-6-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine

C25H24N2OS — CID 168828389

About 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylthieno[2,3-b]pyridin-6-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine

8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylthieno[2,3-b]pyridin-6-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 168828389) has the molecular formula C25H24N2OS and a molecular weight of 405.58 g/mol. Its IUPAC name is 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylthieno[2,3-b]pyridin-6-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylthieno[2,3-b]pyridin-6-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 168828389
• Molecular Formula: C25H24N2OS
• Molecular Weight: 405.58 g/mol
• Exact Mass: 405.19
• IUPAC Name: 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylthieno[2,3-b]pyridin-6-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
• SMILES: [2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3ccc4c(C([2H])([2H])C(C)(C)C)c(C)sc4n3)cccc12
• InChI: InChI=1S/C25H24N2OS/c1-14-9-10-17-16-7-6-8-19(22(16)28-23(17)26-14)21-12-11-18-20(13-25(3,4)5)15(2)29-24(18)27-21/h6-12H,13H2,1-5H3/i1D3,13D2
• InChIKey: SXVFDZUNLBHGIH-HGSMBRELSA-N
• XLogP: 7.46
• TPSA: 38.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.58
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylthieno[2,3-b]pyridin-6-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylthieno[2,3-b]pyridin-6-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine (CID 168828389) is 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylthieno[2,3-b]pyridin-6-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylthieno[2,3-b]pyridin-6-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylthieno[2,3-b]pyridin-6-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine is [2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3ccc4c(C([2H])([2H])C(C)(C)C)c(C)sc4n3)cccc12.

What is the InChIKey of 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylthieno[2,3-b]pyridin-6-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine?

The InChIKey is SXVFDZUNLBHGIH-HGSMBRELSA-N. The full InChI is InChI=1S/C25H24N2OS/c1-14-9-10-17-16-7-6-8-19(22(16)28-23(17)26-14)21-12-11-18-20(13-25(3,4)5)15(2)29-24(18)27-21/h6-12H,13H2,1-5H3/i1D3,13D2.

What are the key properties of 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylthieno[2,3-b]pyridin-6-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine?

8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylthieno[2,3-b]pyridin-6-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 405.58 g/mol, XLogP of 7.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylthieno[2,3-b]pyridin-6-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 168828389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).