About [1-[4-[2-(5-chloro-2-pyridinyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate
[1-[4-[2-(5-chloro-2-pyridinyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate (PubChem CID 45280097) has the molecular formula C24H24ClN3O5S
and a molecular weight of 501.99 g/mol. Its IUPAC name is [1-[4-[2-(5-chloro-2-pyridinyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate.
Molecular Properties
| Compound Name | [1-[4-[2-(5-chloro-2-pyridinyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate |
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| PubChem CID | 45280097 |
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| Molecular Formula | C24H24ClN3O5S |
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| Molecular Weight | 501.99 g/mol |
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| Exact Mass | 501.11 |
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| IUPAC Name | [1-[4-[2-(5-chloro-2-pyridinyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate |
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| SMILES | COc1cc(N2Cc3cc(-c4ccc(Cl)cn4)sc3C2=O)ccc1OCC(C)(C)OC(=O)CN |
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| InChI | InChI=1S/C24H24ClN3O5S/c1-24(2,33-21(29)10-26)13-32-18-7-5-16(9-19(18)31-3)28-12-14-8-20(34-22(14)23(28)30)17-6-4-15(25)11-27-17/h4-9,11H,10,12-13,26H2,1-3H3 |
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| InChIKey | BRDRBFLEZMACCY-UHFFFAOYSA-N |
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| XLogP | 4.29 |
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| TPSA | 103.98 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 501.99 |
| LogP ≤ 5 | 4.29 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [1-[4-[2-(5-chloro-2-pyridinyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate?
The IUPAC name of [1-[4-[2-(5-chloro-2-pyridinyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate (CID 45280097) is [1-[4-[2-(5-chloro-2-pyridinyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate.
What is the SMILES notation for [1-[4-[2-(5-chloro-2-pyridinyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate?
The canonical SMILES for [1-[4-[2-(5-chloro-2-pyridinyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate is COc1cc(N2Cc3cc(-c4ccc(Cl)cn4)sc3C2=O)ccc1OCC(C)(C)OC(=O)CN.
What is the InChIKey of [1-[4-[2-(5-chloro-2-pyridinyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate?
The InChIKey is BRDRBFLEZMACCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O5S/c1-24(2,33-21(29)10-26)13-32-18-7-5-16(9-19(18)31-3)28-12-14-8-20(34-22(14)23(28)30)17-6-4-15(25)11-27-17/h4-9,11H,10,12-13,26H2,1-3H3.
What are the key properties of [1-[4-[2-(5-chloro-2-pyridinyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate?
[1-[4-[2-(5-chloro-2-pyridinyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate has a molecular weight of 501.99 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[2-(5-chloro-2-pyridinyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate is sourced from PubChem (CID 45280097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).