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;hydrochloride
[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;hydrochloride (PubChem CID 45280096) has the molecular formula C24H25Cl2N3O5S
and a molecular weight of 538.45 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;hydrochloride.
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;hydrochloride |
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| PubChem CID | 45280096 |
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| Molecular Formula | C24H25Cl2N3O5S |
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| Molecular Weight | 538.45 g/mol |
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| Exact Mass | 537.09 |
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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;hydrochloride |
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| SMILES | COc1cc(N2Cc3cc(-c4ccc(Cl)cn4)sc3C2=O)ccc1OCC(C)(C)OC(=O)CN.Cl |
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| InChI | InChI=1S/C24H24ClN3O5S.ClH/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;1H |
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| InChIKey | CYTQLPFOOQDWOQ-UHFFFAOYSA-N |
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| XLogP | 4.71 |
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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 | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 538.45 |
| LogP ≤ 5 | 4.71 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze [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;hydrochloride with MolForge
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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;hydrochloride?
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;hydrochloride (CID 45280096) 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;hydrochloride.
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;hydrochloride?
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;hydrochloride is COc1cc(N2Cc3cc(-c4ccc(Cl)cn4)sc3C2=O)ccc1OCC(C)(C)OC(=O)CN.Cl.
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;hydrochloride?
The InChIKey is CYTQLPFOOQDWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O5S.ClH/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;1H.
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;hydrochloride?
[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;hydrochloride has a molecular weight of 538.45 g/mol, XLogP of 4.71, 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;hydrochloride is sourced from PubChem (CID 45280096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).