About (2R)-2-[5-bromo-6-(3-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(4-methoxyphenyl)methoxy]phenyl]propanoic acid
(2R)-2-[5-bromo-6-(3-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(4-methoxyphenyl)methoxy]phenyl]propanoic acid (PubChem CID 118157077) has the molecular formula C29H22BrFN2O5S
and a molecular weight of 609.47 g/mol. Its IUPAC name is (2R)-2-[5-bromo-6-(3-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(4-methoxyphenyl)methoxy]phenyl]propanoic acid.
Molecular Properties
| Compound Name | (2R)-2-[5-bromo-6-(3-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(4-methoxyphenyl)methoxy]phenyl]propanoic acid |
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| PubChem CID | 118157077 |
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| Molecular Formula | C29H22BrFN2O5S |
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| Molecular Weight | 609.47 g/mol |
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| Exact Mass | 608.04 |
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| IUPAC Name | (2R)-2-[5-bromo-6-(3-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(4-methoxyphenyl)methoxy]phenyl]propanoic acid |
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| SMILES | COc1ccc(COc2ccccc2C[C@@H](Oc2ncnc3sc(-c4cccc(F)c4)c(Br)c23)C(=O)O)cc1 |
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| InChI | InChI=1S/C29H22BrFN2O5S/c1-36-21-11-9-17(10-12-21)15-37-22-8-3-2-5-18(22)14-23(29(34)35)38-27-24-25(30)26(39-28(24)33-16-32-27)19-6-4-7-20(31)13-19/h2-13,16,23H,14-15H2,1H3,(H,34,35)/t23-/m1/s1 |
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| InChIKey | RYNLEJLEKFAREM-HSZRJFAPSA-N |
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| XLogP | 6.92 |
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| TPSA | 90.77 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 609.47 |
| LogP ≤ 5 | 6.92 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze (2R)-2-[5-bromo-6-(3-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(4-methoxyphenyl)methoxy]phenyl]propanoic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2R)-2-[5-bromo-6-(3-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(4-methoxyphenyl)methoxy]phenyl]propanoic acid?
The IUPAC name of (2R)-2-[5-bromo-6-(3-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(4-methoxyphenyl)methoxy]phenyl]propanoic acid (CID 118157077) is (2R)-2-[5-bromo-6-(3-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(4-methoxyphenyl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for (2R)-2-[5-bromo-6-(3-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(4-methoxyphenyl)methoxy]phenyl]propanoic acid?
The canonical SMILES for (2R)-2-[5-bromo-6-(3-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(4-methoxyphenyl)methoxy]phenyl]propanoic acid is COc1ccc(COc2ccccc2C[C@@H](Oc2ncnc3sc(-c4cccc(F)c4)c(Br)c23)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[5-bromo-6-(3-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(4-methoxyphenyl)methoxy]phenyl]propanoic acid?
The InChIKey is RYNLEJLEKFAREM-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H22BrFN2O5S/c1-36-21-11-9-17(10-12-21)15-37-22-8-3-2-5-18(22)14-23(29(34)35)38-27-24-25(30)26(39-28(24)33-16-32-27)19-6-4-7-20(31)13-19/h2-13,16,23H,14-15H2,1H3,(H,34,35)/t23-/m1/s1.
What are the key properties of (2R)-2-[5-bromo-6-(3-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(4-methoxyphenyl)methoxy]phenyl]propanoic acid?
(2R)-2-[5-bromo-6-(3-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(4-methoxyphenyl)methoxy]phenyl]propanoic acid has a molecular weight of 609.47 g/mol, XLogP of 6.92, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-bromo-6-(3-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(4-methoxyphenyl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 118157077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).