About 2-tert-butyl-5-[[2-fluoro-4-[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]phenyl]methyl]-4H-thieno[2,3-c]pyrrol-6-one
2-tert-butyl-5-[[2-fluoro-4-[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]phenyl]methyl]-4H-thieno[2,3-c]pyrrol-6-one (PubChem CID 90159529) has the molecular formula C27H27FN4O2S
and a molecular weight of 490.60 g/mol. Its IUPAC name is 2-tert-butyl-5-[[2-fluoro-4-[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]phenyl]methyl]-4H-thieno[2,3-c]pyrrol-6-one.
Molecular Properties
| Compound Name | 2-tert-butyl-5-[[2-fluoro-4-[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]phenyl]methyl]-4H-thieno[2,3-c]pyrrol-6-one |
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| PubChem CID | 90159529 |
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| Molecular Formula | C27H27FN4O2S |
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| Molecular Weight | 490.60 g/mol |
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| Exact Mass | 490.18 |
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| IUPAC Name | 2-tert-butyl-5-[[2-fluoro-4-[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]phenyl]methyl]-4H-thieno[2,3-c]pyrrol-6-one |
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| SMILES | COc1cc(-c2ccc(CN3Cc4cc(C(C)(C)C)sc4C3=O)c(F)c2)cc(-c2cnn(C)c2)n1 |
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| InChI | InChI=1S/C27H27FN4O2S/c1-27(2,3)23-10-19-15-32(26(33)25(19)35-23)14-17-7-6-16(8-21(17)28)18-9-22(30-24(11-18)34-5)20-12-29-31(4)13-20/h6-13H,14-15H2,1-5H3 |
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| InChIKey | AYLFBAAYDPAKQY-UHFFFAOYSA-N |
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| XLogP | 5.81 |
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| TPSA | 60.25 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 490.60 |
| LogP ≤ 5 | 5.81 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 2-tert-butyl-5-[[2-fluoro-4-[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]phenyl]methyl]-4H-thieno[2,3-c]pyrrol-6-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-tert-butyl-5-[[2-fluoro-4-[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]phenyl]methyl]-4H-thieno[2,3-c]pyrrol-6-one?
The IUPAC name of 2-tert-butyl-5-[[2-fluoro-4-[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]phenyl]methyl]-4H-thieno[2,3-c]pyrrol-6-one (CID 90159529) is 2-tert-butyl-5-[[2-fluoro-4-[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]phenyl]methyl]-4H-thieno[2,3-c]pyrrol-6-one.
What is the SMILES notation for 2-tert-butyl-5-[[2-fluoro-4-[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]phenyl]methyl]-4H-thieno[2,3-c]pyrrol-6-one?
The canonical SMILES for 2-tert-butyl-5-[[2-fluoro-4-[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]phenyl]methyl]-4H-thieno[2,3-c]pyrrol-6-one is COc1cc(-c2ccc(CN3Cc4cc(C(C)(C)C)sc4C3=O)c(F)c2)cc(-c2cnn(C)c2)n1.
What is the InChIKey of 2-tert-butyl-5-[[2-fluoro-4-[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]phenyl]methyl]-4H-thieno[2,3-c]pyrrol-6-one?
The InChIKey is AYLFBAAYDPAKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O2S/c1-27(2,3)23-10-19-15-32(26(33)25(19)35-23)14-17-7-6-16(8-21(17)28)18-9-22(30-24(11-18)34-5)20-12-29-31(4)13-20/h6-13H,14-15H2,1-5H3.
What are the key properties of 2-tert-butyl-5-[[2-fluoro-4-[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]phenyl]methyl]-4H-thieno[2,3-c]pyrrol-6-one?
2-tert-butyl-5-[[2-fluoro-4-[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]phenyl]methyl]-4H-thieno[2,3-c]pyrrol-6-one has a molecular weight of 490.60 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[[2-fluoro-4-[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]phenyl]methyl]-4H-thieno[2,3-c]pyrrol-6-one is sourced from PubChem (CID 90159529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).