About 2-(5-methyloxepan-4-yl)-1-[1-[3-(2-pyrazol-1-ylethoxy)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]ethanone
2-(5-methyloxepan-4-yl)-1-[1-[3-(2-pyrazol-1-ylethoxy)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]ethanone (PubChem CID 123424848) has the molecular formula C30H32N4O3S
and a molecular weight of 528.68 g/mol. Its IUPAC name is 2-(5-methyloxepan-4-yl)-1-[1-[3-(2-pyrazol-1-ylethoxy)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]ethanone.
Molecular Properties
| Compound Name | 2-(5-methyloxepan-4-yl)-1-[1-[3-(2-pyrazol-1-ylethoxy)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]ethanone |
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| PubChem CID | 123424848 |
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| Molecular Formula | C30H32N4O3S |
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| Molecular Weight | 528.68 g/mol |
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| Exact Mass | 528.22 |
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| IUPAC Name | 2-(5-methyloxepan-4-yl)-1-[1-[3-(2-pyrazol-1-ylethoxy)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]ethanone |
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| SMILES | CC1CCOCCC1CC(=O)c1nn(-c2cccc(OCCn3cccn3)c2)c2c1CSc1ccccc1-2 |
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| InChI | InChI=1S/C30H32N4O3S/c1-21-10-15-36-16-11-22(21)18-27(35)29-26-20-38-28-9-3-2-8-25(28)30(26)34(32-29)23-6-4-7-24(19-23)37-17-14-33-13-5-12-31-33/h2-9,12-13,19,21-22H,10-11,14-18,20H2,1H3 |
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| InChIKey | QMAKOLDLOGDPRV-UHFFFAOYSA-N |
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| XLogP | 6.06 |
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| TPSA | 71.17 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 528.68 |
| LogP ≤ 5 | 6.06 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 2-(5-methyloxepan-4-yl)-1-[1-[3-(2-pyrazol-1-ylethoxy)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]ethanone?
The IUPAC name of 2-(5-methyloxepan-4-yl)-1-[1-[3-(2-pyrazol-1-ylethoxy)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]ethanone (CID 123424848) is 2-(5-methyloxepan-4-yl)-1-[1-[3-(2-pyrazol-1-ylethoxy)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]ethanone.
What is the SMILES notation for 2-(5-methyloxepan-4-yl)-1-[1-[3-(2-pyrazol-1-ylethoxy)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]ethanone?
The canonical SMILES for 2-(5-methyloxepan-4-yl)-1-[1-[3-(2-pyrazol-1-ylethoxy)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]ethanone is CC1CCOCCC1CC(=O)c1nn(-c2cccc(OCCn3cccn3)c2)c2c1CSc1ccccc1-2.
What is the InChIKey of 2-(5-methyloxepan-4-yl)-1-[1-[3-(2-pyrazol-1-ylethoxy)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]ethanone?
The InChIKey is QMAKOLDLOGDPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3S/c1-21-10-15-36-16-11-22(21)18-27(35)29-26-20-38-28-9-3-2-8-25(28)30(26)34(32-29)23-6-4-7-24(19-23)37-17-14-33-13-5-12-31-33/h2-9,12-13,19,21-22H,10-11,14-18,20H2,1H3.
What are the key properties of 2-(5-methyloxepan-4-yl)-1-[1-[3-(2-pyrazol-1-ylethoxy)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]ethanone?
2-(5-methyloxepan-4-yl)-1-[1-[3-(2-pyrazol-1-ylethoxy)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]ethanone has a molecular weight of 528.68 g/mol, XLogP of 6.06, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyloxepan-4-yl)-1-[1-[3-(2-pyrazol-1-ylethoxy)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]ethanone is sourced from PubChem (CID 123424848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).