About [(2S)-2-[(2S)-2-(diethoxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]-(1H-inden-2-yl)methanone
[(2S)-2-[(2S)-2-(diethoxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]-(1H-inden-2-yl)methanone (PubChem CID 22852963) has the molecular formula C24H30N2O4S
and a molecular weight of 442.58 g/mol. Its IUPAC name is [(2S)-2-[(2S)-2-(diethoxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]-(1H-inden-2-yl)methanone.
Molecular Properties
| Compound Name | [(2S)-2-[(2S)-2-(diethoxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]-(1H-inden-2-yl)methanone |
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| PubChem CID | 22852963 |
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| Molecular Formula | C24H30N2O4S |
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| Molecular Weight | 442.58 g/mol |
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| Exact Mass | 442.19 |
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| IUPAC Name | [(2S)-2-[(2S)-2-(diethoxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]-(1H-inden-2-yl)methanone |
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| SMILES | CCOC(OCC)[C@@H]1CCCN1C(=O)[C@H]1NCC(=S)C1C(=O)C1=Cc2ccccc2C1 |
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| InChI | InChI=1S/C24H30N2O4S/c1-3-29-24(30-4-2)18-10-7-11-26(18)23(28)21-20(19(31)14-25-21)22(27)17-12-15-8-5-6-9-16(15)13-17/h5-6,8-9,12,18,20-21,24-25H,3-4,7,10-11,13-14H2,1-2H3/t18-,20?,21-/m0/s1 |
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| InChIKey | AHXGOYIHUDESAP-QJQMAANRSA-N |
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| XLogP | 2.54 |
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| TPSA | 67.87 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 31 |
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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 | 442.58 |
| LogP ≤ 5 | 2.54 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2S)-2-[(2S)-2-(diethoxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]-(1H-inden-2-yl)methanone?
The IUPAC name of [(2S)-2-[(2S)-2-(diethoxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]-(1H-inden-2-yl)methanone (CID 22852963) is [(2S)-2-[(2S)-2-(diethoxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]-(1H-inden-2-yl)methanone.
What is the SMILES notation for [(2S)-2-[(2S)-2-(diethoxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]-(1H-inden-2-yl)methanone?
The canonical SMILES for [(2S)-2-[(2S)-2-(diethoxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]-(1H-inden-2-yl)methanone is CCOC(OCC)[C@@H]1CCCN1C(=O)[C@H]1NCC(=S)C1C(=O)C1=Cc2ccccc2C1.
What is the InChIKey of [(2S)-2-[(2S)-2-(diethoxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]-(1H-inden-2-yl)methanone?
The InChIKey is AHXGOYIHUDESAP-QJQMAANRSA-N. The full InChI is InChI=1S/C24H30N2O4S/c1-3-29-24(30-4-2)18-10-7-11-26(18)23(28)21-20(19(31)14-25-21)22(27)17-12-15-8-5-6-9-16(15)13-17/h5-6,8-9,12,18,20-21,24-25H,3-4,7,10-11,13-14H2,1-2H3/t18-,20?,21-/m0/s1.
What are the key properties of [(2S)-2-[(2S)-2-(diethoxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]-(1H-inden-2-yl)methanone?
[(2S)-2-[(2S)-2-(diethoxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]-(1H-inden-2-yl)methanone has a molecular weight of 442.58 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2S)-2-(diethoxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]-(1H-inden-2-yl)methanone is sourced from PubChem (CID 22852963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).