tert-butyl (2R)-2-[5-[4-[(2R)-1-benzylsulfonyloxy-3-prop-2-enoxypropan-2-yl]oxy-3,5-dichloro-2,6-dimethylphenyl]-6-(cyclopenten-1-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-(2-trimethylsilylethoxymethoxy)phenyl]propanoate

C51H62Cl2N2O11S2Si — CID 155670682

About tert-butyl (2R)-2-[5-[4-[(2R)-1-benzylsulfonyloxy-3-prop-2-enoxypropan-2-yl]oxy-3,5-dichloro-2,6-dimethylphenyl]-6-(cyclopenten-1-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-(2-trimethylsilylethoxymethoxy)phenyl]propanoate

tert-butyl (2R)-2-[5-[4-[(2R)-1-benzylsulfonyloxy-3-prop-2-enoxypropan-2-yl]oxy-3,5-dichloro-2,6-dimethylphenyl]-6-(cyclopenten-1-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-(2-trimethylsilylethoxymethoxy)phenyl]propanoate (PubChem CID 155670682) has the molecular formula C51H62Cl2N2O11S2Si and a molecular weight of 1042.19 g/mol. Its IUPAC name is tert-butyl (2R)-2-[5-[4-[(2R)-1-benzylsulfonyloxy-3-prop-2-enoxypropan-2-yl]oxy-3,5-dichloro-2,6-dimethylphenyl]-6-(cyclopenten-1-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-(2-trimethylsilylethoxymethoxy)phenyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[5-[4-[(2R)-1-benzylsulfonyloxy-3-prop-2-enoxypropan-2-yl]oxy-3,5-dichloro-2,6-dimethylphenyl]-6-(cyclopenten-1-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-(2-trimethylsilylethoxymethoxy)phenyl]propanoate
• PubChem CID: 155670682
• Molecular Formula: C51H62Cl2N2O11S2Si
• Molecular Weight: 1042.19 g/mol
• Exact Mass: 1040.29
• IUPAC Name: tert-butyl (2R)-2-[5-[4-[(2R)-1-benzylsulfonyloxy-3-prop-2-enoxypropan-2-yl]oxy-3,5-dichloro-2,6-dimethylphenyl]-6-(cyclopenten-1-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-(2-trimethylsilylethoxymethoxy)phenyl]propanoate
• SMILES: C=CCOC[C@H](COS(=O)(=O)Cc1ccccc1)Oc1c(Cl)c(C)c(-c2c(C3=CCCC3)sc3ncnc(O[C@H](Cc4cc(O)ccc4OCOCC[Si](C)(C)C)C(=O)OC(C)(C)C)c23)c(C)c1Cl
• InChI: InChI=1S/C51H62Cl2N2O11S2Si/c1-10-22-60-27-38(28-63-68(58,59)29-34-16-12-11-13-17-34)64-46-44(52)32(2)41(33(3)45(46)53)42-43-48(54-30-55-49(43)67-47(42)35-18-14-15-19-35)65-40(50(57)66-51(4,5)6)26-36-25-37(56)20-21-39(36)62-31-61-23-24-69(7,8)9/h10-13,16-18,20-21,25,30,38,40,56H,1,14-15,19,22-24,26-29,31H2,2-9H3/t38-,40-/m1/s1
• InChIKey: SAFZIWVTXPQTDS-NPTUGSORSA-N
• XLogP: 12.07
• TPSA: 161.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.19
LogP ≤ 5	12.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[5-[4-[(2R)-1-benzylsulfonyloxy-3-prop-2-enoxypropan-2-yl]oxy-3,5-dichloro-2,6-dimethylphenyl]-6-(cyclopenten-1-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-(2-trimethylsilylethoxymethoxy)phenyl]propanoate?

The IUPAC name of tert-butyl (2R)-2-[5-[4-[(2R)-1-benzylsulfonyloxy-3-prop-2-enoxypropan-2-yl]oxy-3,5-dichloro-2,6-dimethylphenyl]-6-(cyclopenten-1-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-(2-trimethylsilylethoxymethoxy)phenyl]propanoate (CID 155670682) is tert-butyl (2R)-2-[5-[4-[(2R)-1-benzylsulfonyloxy-3-prop-2-enoxypropan-2-yl]oxy-3,5-dichloro-2,6-dimethylphenyl]-6-(cyclopenten-1-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-(2-trimethylsilylethoxymethoxy)phenyl]propanoate.

What is the SMILES notation for tert-butyl (2R)-2-[5-[4-[(2R)-1-benzylsulfonyloxy-3-prop-2-enoxypropan-2-yl]oxy-3,5-dichloro-2,6-dimethylphenyl]-6-(cyclopenten-1-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-(2-trimethylsilylethoxymethoxy)phenyl]propanoate?

The canonical SMILES for tert-butyl (2R)-2-[5-[4-[(2R)-1-benzylsulfonyloxy-3-prop-2-enoxypropan-2-yl]oxy-3,5-dichloro-2,6-dimethylphenyl]-6-(cyclopenten-1-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-(2-trimethylsilylethoxymethoxy)phenyl]propanoate is C=CCOC[C@H](COS(=O)(=O)Cc1ccccc1)Oc1c(Cl)c(C)c(-c2c(C3=CCCC3)sc3ncnc(O[C@H](Cc4cc(O)ccc4OCOCC[Si](C)(C)C)C(=O)OC(C)(C)C)c23)c(C)c1Cl.

What is the InChIKey of tert-butyl (2R)-2-[5-[4-[(2R)-1-benzylsulfonyloxy-3-prop-2-enoxypropan-2-yl]oxy-3,5-dichloro-2,6-dimethylphenyl]-6-(cyclopenten-1-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-(2-trimethylsilylethoxymethoxy)phenyl]propanoate?

The InChIKey is SAFZIWVTXPQTDS-NPTUGSORSA-N. The full InChI is InChI=1S/C51H62Cl2N2O11S2Si/c1-10-22-60-27-38(28-63-68(58,59)29-34-16-12-11-13-17-34)64-46-44(52)32(2)41(33(3)45(46)53)42-43-48(54-30-55-49(43)67-47(42)35-18-14-15-19-35)65-40(50(57)66-51(4,5)6)26-36-25-37(56)20-21-39(36)62-31-61-23-24-69(7,8)9/h10-13,16-18,20-21,25,30,38,40,56H,1,14-15,19,22-24,26-29,31H2,2-9H3/t38-,40-/m1/s1.

What are the key properties of tert-butyl (2R)-2-[5-[4-[(2R)-1-benzylsulfonyloxy-3-prop-2-enoxypropan-2-yl]oxy-3,5-dichloro-2,6-dimethylphenyl]-6-(cyclopenten-1-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-(2-trimethylsilylethoxymethoxy)phenyl]propanoate?

tert-butyl (2R)-2-[5-[4-[(2R)-1-benzylsulfonyloxy-3-prop-2-enoxypropan-2-yl]oxy-3,5-dichloro-2,6-dimethylphenyl]-6-(cyclopenten-1-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-(2-trimethylsilylethoxymethoxy)phenyl]propanoate has a molecular weight of 1042.19 g/mol, XLogP of 12.07, 24 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[5-[4-[(2R)-1-benzylsulfonyloxy-3-prop-2-enoxypropan-2-yl]oxy-3,5-dichloro-2,6-dimethylphenyl]-6-(cyclopenten-1-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-(2-trimethylsilylethoxymethoxy)phenyl]propanoate is sourced from PubChem (CID 155670682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).