[3-deuterio-3-fluoro-3-[1-(4-propan-2-ylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]propyl]-trimethylsilane

C30H32FNSSi — CID 170533877

About [3-deuterio-3-fluoro-3-[1-(4-propan-2-ylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]propyl]-trimethylsilane

[3-deuterio-3-fluoro-3-[1-(4-propan-2-ylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]propyl]-trimethylsilane (PubChem CID 170533877) has the molecular formula C30H32FNSSi and a molecular weight of 486.75 g/mol. Its IUPAC name is [3-deuterio-3-fluoro-3-[1-(4-propan-2-ylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]propyl]-trimethylsilane.

Molecular Properties

• Compound Name: [3-deuterio-3-fluoro-3-[1-(4-propan-2-ylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]propyl]-trimethylsilane
• PubChem CID: 170533877
• Molecular Formula: C30H32FNSSi
• Molecular Weight: 486.75 g/mol
• Exact Mass: 486.21
• IUPAC Name: [3-deuterio-3-fluoro-3-[1-(4-propan-2-ylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]propyl]-trimethylsilane
• SMILES: [2H]C(F)(CC[Si](C)(C)C)c1cccc2c1sc1c(-c3cc(C(C)C)c4ccccc4c3)nccc12
• InChI: InChI=1S/C30H32FNSSi/c1-19(2)26-18-21(17-20-9-6-7-10-22(20)26)28-30-24(13-15-32-28)23-11-8-12-25(29(23)33-30)27(31)14-16-34(3,4)5/h6-13,15,17-19,27H,14,16H2,1-5H3/i27D
• InChIKey: IJJPGHGEPBQEQC-BPVCDHNKSA-N
• XLogP: 10.13
• TPSA: 12.89 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.75
LogP ≤ 5	10.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-deuterio-3-fluoro-3-[1-(4-propan-2-ylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]propyl]-trimethylsilane?

The IUPAC name of [3-deuterio-3-fluoro-3-[1-(4-propan-2-ylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]propyl]-trimethylsilane (CID 170533877) is [3-deuterio-3-fluoro-3-[1-(4-propan-2-ylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]propyl]-trimethylsilane.

What is the SMILES notation for [3-deuterio-3-fluoro-3-[1-(4-propan-2-ylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]propyl]-trimethylsilane?

The canonical SMILES for [3-deuterio-3-fluoro-3-[1-(4-propan-2-ylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]propyl]-trimethylsilane is [2H]C(F)(CC[Si](C)(C)C)c1cccc2c1sc1c(-c3cc(C(C)C)c4ccccc4c3)nccc12.

What is the InChIKey of [3-deuterio-3-fluoro-3-[1-(4-propan-2-ylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]propyl]-trimethylsilane?

The InChIKey is IJJPGHGEPBQEQC-BPVCDHNKSA-N. The full InChI is InChI=1S/C30H32FNSSi/c1-19(2)26-18-21(17-20-9-6-7-10-22(20)26)28-30-24(13-15-32-28)23-11-8-12-25(29(23)33-30)27(31)14-16-34(3,4)5/h6-13,15,17-19,27H,14,16H2,1-5H3/i27D.

What are the key properties of [3-deuterio-3-fluoro-3-[1-(4-propan-2-ylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]propyl]-trimethylsilane?

[3-deuterio-3-fluoro-3-[1-(4-propan-2-ylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]propyl]-trimethylsilane has a molecular weight of 486.75 g/mol, XLogP of 10.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [3-deuterio-3-fluoro-3-[1-(4-propan-2-ylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]propyl]-trimethylsilane is sourced from PubChem (CID 170533877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).