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

C49H55BrCl2N2O9S2Si — CID 154620796

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

tert-butyl (2R)-2-[6-bromo-5-[3,5-dichloro-2,6-dimethyl-4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxyphenyl]propanoate (PubChem CID 154620796) has the molecular formula C49H55BrCl2N2O9S2Si and a molecular weight of 1059.01 g/mol. Its IUPAC name is tert-butyl (2R)-2-[6-bromo-5-[3,5-dichloro-2,6-dimethyl-4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]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-[6-bromo-5-[3,5-dichloro-2,6-dimethyl-4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxyphenyl]propanoate
• PubChem CID: 154620796
• Molecular Formula: C49H55BrCl2N2O9S2Si
• Molecular Weight: 1059.01 g/mol
• Exact Mass: 1056.17
• IUPAC Name: tert-butyl (2R)-2-[6-bromo-5-[3,5-dichloro-2,6-dimethyl-4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxyphenyl]propanoate
• SMILES: Cc1ccc(S(=O)(=O)OCCOc2c(Cl)c(C)c(-c3c(Br)sc4ncnc(O[C@H](Cc5cc(O[Si](C)(C)C(C)(C)C)ccc5OCc5ccccc5)C(=O)OC(C)(C)C)c34)c(C)c2Cl)cc1
• InChI: InChI=1S/C49H55BrCl2N2O9S2Si/c1-29-17-20-35(21-18-29)65(56,57)60-24-23-58-43-41(51)30(2)38(31(3)42(43)52)39-40-45(53-28-54-46(40)64-44(39)50)61-37(47(55)62-48(4,5)6)26-33-25-34(63-66(10,11)49(7,8)9)19-22-36(33)59-27-32-15-13-12-14-16-32/h12-22,25,28,37H,23-24,26-27H2,1-11H3/t37-/m1/s1
• InChIKey: YBKQVQFBXREQDN-DIPNUNPCSA-N
• XLogP: 13.43
• TPSA: 132.37 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.01
LogP ≤ 5	13.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[6-bromo-5-[3,5-dichloro-2,6-dimethyl-4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]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-[6-bromo-5-[3,5-dichloro-2,6-dimethyl-4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxyphenyl]propanoate (CID 154620796) is tert-butyl (2R)-2-[6-bromo-5-[3,5-dichloro-2,6-dimethyl-4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]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-[6-bromo-5-[3,5-dichloro-2,6-dimethyl-4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]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-[6-bromo-5-[3,5-dichloro-2,6-dimethyl-4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxyphenyl]propanoate is Cc1ccc(S(=O)(=O)OCCOc2c(Cl)c(C)c(-c3c(Br)sc4ncnc(O[C@H](Cc5cc(O[Si](C)(C)C(C)(C)C)ccc5OCc5ccccc5)C(=O)OC(C)(C)C)c34)c(C)c2Cl)cc1.

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

The InChIKey is YBKQVQFBXREQDN-DIPNUNPCSA-N. The full InChI is InChI=1S/C49H55BrCl2N2O9S2Si/c1-29-17-20-35(21-18-29)65(56,57)60-24-23-58-43-41(51)30(2)38(31(3)42(43)52)39-40-45(53-28-54-46(40)64-44(39)50)61-37(47(55)62-48(4,5)6)26-33-25-34(63-66(10,11)49(7,8)9)19-22-36(33)59-27-32-15-13-12-14-16-32/h12-22,25,28,37H,23-24,26-27H2,1-11H3/t37-/m1/s1.

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

tert-butyl (2R)-2-[6-bromo-5-[3,5-dichloro-2,6-dimethyl-4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxyphenyl]propanoate has a molecular weight of 1059.01 g/mol, XLogP of 13.43, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[6-bromo-5-[3,5-dichloro-2,6-dimethyl-4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxyphenyl]propanoate is sourced from PubChem (CID 154620796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).