tert-butyl N-[[5-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-4-fluorothiophen-2-yl]methyl]-N-cyclobutylcarbamate

C20H36FN3O3S2Si — CID 167348394

About tert-butyl N-[[5-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-4-fluorothiophen-2-yl]methyl]-N-cyclobutylcarbamate

tert-butyl N-[[5-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-4-fluorothiophen-2-yl]methyl]-N-cyclobutylcarbamate (PubChem CID 167348394) has the molecular formula C20H36FN3O3S2Si and a molecular weight of 477.74 g/mol. Its IUPAC name is tert-butyl N-[[5-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-4-fluorothiophen-2-yl]methyl]-N-cyclobutylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[5-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-4-fluorothiophen-2-yl]methyl]-N-cyclobutylcarbamate
• PubChem CID: 167348394
• Molecular Formula: C20H36FN3O3S2Si
• Molecular Weight: 477.74 g/mol
• Exact Mass: 477.20
• IUPAC Name: tert-butyl N-[[5-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-4-fluorothiophen-2-yl]methyl]-N-cyclobutylcarbamate
• SMILES: CC(C)(C)OC(=O)N(Cc1cc(F)c(S(N)(=O)=N[Si](C)(C)C(C)(C)C)s1)C1CCC1
• InChI: InChI=1S/C20H36FN3O3S2Si/c1-19(2,3)27-18(25)24(14-10-9-11-14)13-15-12-16(21)17(28-15)29(22,26)23-30(7,8)20(4,5)6/h12,14H,9-11,13H2,1-8H3,(H2,22,23,26)
• InChIKey: DOOAIJLBHJVFHR-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 84.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.74
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-4-fluorothiophen-2-yl]methyl]-N-cyclobutylcarbamate?

The IUPAC name of tert-butyl N-[[5-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-4-fluorothiophen-2-yl]methyl]-N-cyclobutylcarbamate (CID 167348394) is tert-butyl N-[[5-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-4-fluorothiophen-2-yl]methyl]-N-cyclobutylcarbamate.

What is the SMILES notation for tert-butyl N-[[5-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-4-fluorothiophen-2-yl]methyl]-N-cyclobutylcarbamate?

The canonical SMILES for tert-butyl N-[[5-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-4-fluorothiophen-2-yl]methyl]-N-cyclobutylcarbamate is CC(C)(C)OC(=O)N(Cc1cc(F)c(S(N)(=O)=N[Si](C)(C)C(C)(C)C)s1)C1CCC1.

What is the InChIKey of tert-butyl N-[[5-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-4-fluorothiophen-2-yl]methyl]-N-cyclobutylcarbamate?

The InChIKey is DOOAIJLBHJVFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36FN3O3S2Si/c1-19(2,3)27-18(25)24(14-10-9-11-14)13-15-12-16(21)17(28-15)29(22,26)23-30(7,8)20(4,5)6/h12,14H,9-11,13H2,1-8H3,(H2,22,23,26).

What are the key properties of tert-butyl N-[[5-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-4-fluorothiophen-2-yl]methyl]-N-cyclobutylcarbamate?

tert-butyl N-[[5-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-4-fluorothiophen-2-yl]methyl]-N-cyclobutylcarbamate has a molecular weight of 477.74 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[5-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-4-fluorothiophen-2-yl]methyl]-N-cyclobutylcarbamate is sourced from PubChem (CID 167348394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).