About N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 51134401) has the molecular formula C24H23ClN4O2S2
and a molecular weight of 499.06 g/mol. Its IUPAC name is N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide.
Molecular Properties
| Compound Name | N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide |
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| PubChem CID | 51134401 |
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| Molecular Formula | C24H23ClN4O2S2 |
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| Molecular Weight | 499.06 g/mol |
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| Exact Mass | 498.10 |
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| IUPAC Name | N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide |
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| SMILES | Cc1ccc(Cl)cc1N1CCC(CNC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)C1 |
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| InChI | InChI=1S/C24H23ClN4O2S2/c1-15-4-5-17(25)9-19(15)28-7-6-16(11-28)10-26-21(30)12-29-14-27-23-22(24(29)31)18(13-33-23)20-3-2-8-32-20/h2-5,8-9,13-14,16H,6-7,10-12H2,1H3,(H,26,30) |
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| InChIKey | OABPYYORZOJDAL-UHFFFAOYSA-N |
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| XLogP | 4.79 |
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| TPSA | 67.23 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 499.06 |
| LogP ≤ 5 | 4.79 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide (CID 51134401) is N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide is Cc1ccc(Cl)cc1N1CCC(CNC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)C1.
What is the InChIKey of N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is OABPYYORZOJDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O2S2/c1-15-4-5-17(25)9-19(15)28-7-6-16(11-28)10-26-21(30)12-29-14-27-23-22(24(29)31)18(13-33-23)20-3-2-8-32-20/h2-5,8-9,13-14,16H,6-7,10-12H2,1H3,(H,26,30).
What are the key properties of N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide?
N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 499.06 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 51134401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).