About (3S)-3-[3-[[6-(5-tert-butylthiophen-2-yl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
(3S)-3-[3-[[6-(5-tert-butylthiophen-2-yl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid (PubChem CID 118645380) has the molecular formula C32H33FN2O4S
and a molecular weight of 560.69 g/mol. Its IUPAC name is (3S)-3-[3-[[6-(5-tert-butylthiophen-2-yl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid.
Molecular Properties
| Compound Name | (3S)-3-[3-[[6-(5-tert-butylthiophen-2-yl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid |
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| PubChem CID | 118645380 |
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| Molecular Formula | C32H33FN2O4S |
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| Molecular Weight | 560.69 g/mol |
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| Exact Mass | 560.21 |
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| IUPAC Name | (3S)-3-[3-[[6-(5-tert-butylthiophen-2-yl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid |
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| SMILES | COc1ccc(F)c(-c2ncc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2-c2ccc(C(C)(C)C)s2)c1 |
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| InChI | InChI=1S/C32H33FN2O4S/c1-32(2,3)28-13-12-27(40-28)31-30(25-15-22(38-4)10-11-26(25)33)34-17-21(35-31)18-39-23-7-5-6-20(14-23)24(16-29(36)37)19-8-9-19/h5-7,10-15,17,19,24H,8-9,16,18H2,1-4H3,(H,36,37)/t24-/m0/s1 |
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| InChIKey | QUDRXWKCFSDELP-DEOSSOPVSA-N |
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| XLogP | 7.86 |
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| TPSA | 81.54 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 560.69 |
| LogP ≤ 5 | 7.86 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of (3S)-3-[3-[[6-(5-tert-butylthiophen-2-yl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The IUPAC name of (3S)-3-[3-[[6-(5-tert-butylthiophen-2-yl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid (CID 118645380) is (3S)-3-[3-[[6-(5-tert-butylthiophen-2-yl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid.
What is the SMILES notation for (3S)-3-[3-[[6-(5-tert-butylthiophen-2-yl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The canonical SMILES for (3S)-3-[3-[[6-(5-tert-butylthiophen-2-yl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid is COc1ccc(F)c(-c2ncc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2-c2ccc(C(C)(C)C)s2)c1.
What is the InChIKey of (3S)-3-[3-[[6-(5-tert-butylthiophen-2-yl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The InChIKey is QUDRXWKCFSDELP-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H33FN2O4S/c1-32(2,3)28-13-12-27(40-28)31-30(25-15-22(38-4)10-11-26(25)33)34-17-21(35-31)18-39-23-7-5-6-20(14-23)24(16-29(36)37)19-8-9-19/h5-7,10-15,17,19,24H,8-9,16,18H2,1-4H3,(H,36,37)/t24-/m0/s1.
What are the key properties of (3S)-3-[3-[[6-(5-tert-butylthiophen-2-yl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
(3S)-3-[3-[[6-(5-tert-butylthiophen-2-yl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid has a molecular weight of 560.69 g/mol, XLogP of 7.86, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[[6-(5-tert-butylthiophen-2-yl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 118645380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).