ethyl (2R)-2-[5-[2,6-dimethyl-4-[(2R)-1-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropan-2-yl]oxyphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate

C56H53FN4O11S2 — CID 154620594

About ethyl (2R)-2-[5-[2,6-dimethyl-4-[(2R)-1-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropan-2-yl]oxyphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate

ethyl (2R)-2-[5-[2,6-dimethyl-4-[(2R)-1-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropan-2-yl]oxyphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate (PubChem CID 154620594) has the molecular formula C56H53FN4O11S2 and a molecular weight of 1041.19 g/mol. Its IUPAC name is ethyl (2R)-2-[5-[2,6-dimethyl-4-[(2R)-1-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropan-2-yl]oxyphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[5-[2,6-dimethyl-4-[(2R)-1-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropan-2-yl]oxyphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate
• PubChem CID: 154620594
• Molecular Formula: C56H53FN4O11S2
• Molecular Weight: 1041.19 g/mol
• Exact Mass: 1040.31
• IUPAC Name: ethyl (2R)-2-[5-[2,6-dimethyl-4-[(2R)-1-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropan-2-yl]oxyphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate
• SMILES: C=CCOC[C@H](COS(=O)(=O)c1ccc(C)cc1)Oc1cc(C)c(-c2c(-c3ccc(F)cc3)sc3ncnc(O[C@H](Cc4cc(O)ccc4OCc4ccnc(-c5ccccc5OC)n4)C(=O)OCC)c23)c(C)c1
• InChI: InChI=1S/C56H53FN4O11S2/c1-7-25-67-31-43(32-70-74(64,65)44-20-13-34(3)14-21-44)71-42-26-35(4)49(36(5)27-42)50-51-54(59-33-60-55(51)73-52(50)37-15-17-39(57)18-16-37)72-48(56(63)68-8-2)29-38-28-41(62)19-22-46(38)69-30-40-23-24-58-53(61-40)45-11-9-10-12-47(45)66-6/h7,9-24,26-28,33,43,48,62H,1,8,25,29-32H2,2-6H3/t43-,48-/m1/s1
• InChIKey: HEAHJMLOVDQLJP-PLIFBFMESA-N
• XLogP: 10.75
• TPSA: 187.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.19
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 ethyl (2R)-2-[5-[2,6-dimethyl-4-[(2R)-1-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropan-2-yl]oxyphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate?

The IUPAC name of ethyl (2R)-2-[5-[2,6-dimethyl-4-[(2R)-1-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropan-2-yl]oxyphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate (CID 154620594) is ethyl (2R)-2-[5-[2,6-dimethyl-4-[(2R)-1-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropan-2-yl]oxyphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate.

What is the SMILES notation for ethyl (2R)-2-[5-[2,6-dimethyl-4-[(2R)-1-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropan-2-yl]oxyphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate?

The canonical SMILES for ethyl (2R)-2-[5-[2,6-dimethyl-4-[(2R)-1-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropan-2-yl]oxyphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate is C=CCOC[C@H](COS(=O)(=O)c1ccc(C)cc1)Oc1cc(C)c(-c2c(-c3ccc(F)cc3)sc3ncnc(O[C@H](Cc4cc(O)ccc4OCc4ccnc(-c5ccccc5OC)n4)C(=O)OCC)c23)c(C)c1.

What is the InChIKey of ethyl (2R)-2-[5-[2,6-dimethyl-4-[(2R)-1-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropan-2-yl]oxyphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate?

The InChIKey is HEAHJMLOVDQLJP-PLIFBFMESA-N. The full InChI is InChI=1S/C56H53FN4O11S2/c1-7-25-67-31-43(32-70-74(64,65)44-20-13-34(3)14-21-44)71-42-26-35(4)49(36(5)27-42)50-51-54(59-33-60-55(51)73-52(50)37-15-17-39(57)18-16-37)72-48(56(63)68-8-2)29-38-28-41(62)19-22-46(38)69-30-40-23-24-58-53(61-40)45-11-9-10-12-47(45)66-6/h7,9-24,26-28,33,43,48,62H,1,8,25,29-32H2,2-6H3/t43-,48-/m1/s1.

What are the key properties of ethyl (2R)-2-[5-[2,6-dimethyl-4-[(2R)-1-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropan-2-yl]oxyphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate?

ethyl (2R)-2-[5-[2,6-dimethyl-4-[(2R)-1-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropan-2-yl]oxyphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate has a molecular weight of 1041.19 g/mol, XLogP of 10.75, 23 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[5-[2,6-dimethyl-4-[(2R)-1-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropan-2-yl]oxyphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate is sourced from PubChem (CID 154620594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).