tert-butyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxyphenyl]propanoate

C38H42BrFN2O5SSi — CID 140964261

About tert-butyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxyphenyl]propanoate

tert-butyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxyphenyl]propanoate (PubChem CID 140964261) has the molecular formula C38H42BrFN2O5SSi and a molecular weight of 765.82 g/mol. Its IUPAC name is tert-butyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxyphenyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxyphenyl]propanoate
• PubChem CID: 140964261
• Molecular Formula: C38H42BrFN2O5SSi
• Molecular Weight: 765.82 g/mol
• Exact Mass: 764.18
• IUPAC Name: tert-butyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxyphenyl]propanoate
• SMILES: CC(C)(C)OC(=O)[C@@H](Cc1cc(O[Si](C)(C)C(C)(C)C)ccc1OCc1ccccc1)Oc1ncnc2sc(-c3ccc(F)cc3)c(Br)c12
• InChI: InChI=1S/C38H42BrFN2O5SSi/c1-37(2,3)46-36(43)30(45-34-31-32(39)33(48-35(31)42-23-41-34)25-14-16-27(40)17-15-25)21-26-20-28(47-49(7,8)38(4,5)6)18-19-29(26)44-22-24-12-10-9-11-13-24/h9-20,23,30H,21-22H2,1-8H3/t30-/m1/s1
• InChIKey: FAUQEKOWXKRRNJ-SSEXGKCCSA-N
• XLogP: 10.55
• TPSA: 79.77 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.82
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxyphenyl]propanoate?

The IUPAC name of tert-butyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxyphenyl]propanoate (CID 140964261) is tert-butyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxyphenyl]propanoate.

What is the SMILES notation for tert-butyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxyphenyl]propanoate?

The canonical SMILES for tert-butyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxyphenyl]propanoate is CC(C)(C)OC(=O)[C@@H](Cc1cc(O[Si](C)(C)C(C)(C)C)ccc1OCc1ccccc1)Oc1ncnc2sc(-c3ccc(F)cc3)c(Br)c12.

What is the InChIKey of tert-butyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxyphenyl]propanoate?

The InChIKey is FAUQEKOWXKRRNJ-SSEXGKCCSA-N. The full InChI is InChI=1S/C38H42BrFN2O5SSi/c1-37(2,3)46-36(43)30(45-34-31-32(39)33(48-35(31)42-23-41-34)25-14-16-27(40)17-15-25)21-26-20-28(47-49(7,8)38(4,5)6)18-19-29(26)44-22-24-12-10-9-11-13-24/h9-20,23,30H,21-22H2,1-8H3/t30-/m1/s1.

What are the key properties of tert-butyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxyphenyl]propanoate?

tert-butyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxyphenyl]propanoate has a molecular weight of 765.82 g/mol, XLogP of 10.55, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxyphenyl]propanoate is sourced from PubChem (CID 140964261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).