About 4-(1-benzofuran-2-yl)-1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]butan-1-one
4-(1-benzofuran-2-yl)-1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]butan-1-one (PubChem CID 22852871) has the molecular formula C22H26N2O4S
and a molecular weight of 414.53 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)-1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]butan-1-one.
Molecular Properties
| Compound Name | 4-(1-benzofuran-2-yl)-1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]butan-1-one |
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| PubChem CID | 22852871 |
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| Molecular Formula | C22H26N2O4S |
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| Molecular Weight | 414.53 g/mol |
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| Exact Mass | 414.16 |
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| IUPAC Name | 4-(1-benzofuran-2-yl)-1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]butan-1-one |
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| SMILES | O=C(CCCc1cc2ccccc2o1)C1C(=S)CN[C@@H]1C(=O)N1CCC[C@H]1CO |
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| InChI | InChI=1S/C22H26N2O4S/c25-13-15-6-4-10-24(15)22(27)21-20(19(29)12-23-21)17(26)8-3-7-16-11-14-5-1-2-9-18(14)28-16/h1-2,5,9,11,15,20-21,23,25H,3-4,6-8,10,12-13H2/t15-,20?,21-/m0/s1 |
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| InChIKey | CQFKCFZSCQHMDT-FRIMRSDBSA-N |
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| XLogP | 2.27 |
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| TPSA | 82.78 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 29 |
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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 | 414.53 |
| LogP ≤ 5 | 2.27 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-(1-benzofuran-2-yl)-1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]butan-1-one?
The IUPAC name of 4-(1-benzofuran-2-yl)-1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]butan-1-one (CID 22852871) is 4-(1-benzofuran-2-yl)-1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]butan-1-one.
What is the SMILES notation for 4-(1-benzofuran-2-yl)-1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]butan-1-one?
The canonical SMILES for 4-(1-benzofuran-2-yl)-1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]butan-1-one is O=C(CCCc1cc2ccccc2o1)C1C(=S)CN[C@@H]1C(=O)N1CCC[C@H]1CO.
What is the InChIKey of 4-(1-benzofuran-2-yl)-1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]butan-1-one?
The InChIKey is CQFKCFZSCQHMDT-FRIMRSDBSA-N. The full InChI is InChI=1S/C22H26N2O4S/c25-13-15-6-4-10-24(15)22(27)21-20(19(29)12-23-21)17(26)8-3-7-16-11-14-5-1-2-9-18(14)28-16/h1-2,5,9,11,15,20-21,23,25H,3-4,6-8,10,12-13H2/t15-,20?,21-/m0/s1.
What are the key properties of 4-(1-benzofuran-2-yl)-1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]butan-1-one?
4-(1-benzofuran-2-yl)-1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]butan-1-one has a molecular weight of 414.53 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-2-yl)-1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]butan-1-one is sourced from PubChem (CID 22852871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).