About (2S)-1-(2,3-dihydro-1-benzofuran-4-yloxy)-3-[4-(3-methyl-1-benzothiophen-2-yl)piperidin-1-yl]propan-2-ol;oxalic acid
(2S)-1-(2,3-dihydro-1-benzofuran-4-yloxy)-3-[4-(3-methyl-1-benzothiophen-2-yl)piperidin-1-yl]propan-2-ol;oxalic acid (PubChem CID 20751427) has the molecular formula C27H31NO7S
and a molecular weight of 513.61 g/mol. Its IUPAC name is (2S)-1-(2,3-dihydro-1-benzofuran-4-yloxy)-3-[4-(3-methyl-1-benzothiophen-2-yl)piperidin-1-yl]propan-2-ol;oxalic acid.
Molecular Properties
| Compound Name | (2S)-1-(2,3-dihydro-1-benzofuran-4-yloxy)-3-[4-(3-methyl-1-benzothiophen-2-yl)piperidin-1-yl]propan-2-ol;oxalic acid |
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| PubChem CID | 20751427 |
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| Molecular Formula | C27H31NO7S |
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| Molecular Weight | 513.61 g/mol |
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| Exact Mass | 513.18 |
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| IUPAC Name | (2S)-1-(2,3-dihydro-1-benzofuran-4-yloxy)-3-[4-(3-methyl-1-benzothiophen-2-yl)piperidin-1-yl]propan-2-ol;oxalic acid |
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| SMILES | Cc1c(C2CCN(C[C@H](O)COc3cccc4c3CCO4)CC2)sc2ccccc12.O=C(O)C(=O)O |
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| InChI | InChI=1S/C25H29NO3S.C2H2O4/c1-17-20-5-2-3-8-24(20)30-25(17)18-9-12-26(13-10-18)15-19(27)16-29-23-7-4-6-22-21(23)11-14-28-22;3-1(4)2(5)6/h2-8,18-19,27H,9-16H2,1H3;(H,3,4)(H,5,6)/t19-;/m0./s1 |
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| InChIKey | ZPBMKCMDKAYSSM-FYZYNONXSA-N |
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| XLogP | 3.92 |
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| TPSA | 116.53 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 513.61 |
| LogP ≤ 5 | 3.92 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-1-(2,3-dihydro-1-benzofuran-4-yloxy)-3-[4-(3-methyl-1-benzothiophen-2-yl)piperidin-1-yl]propan-2-ol;oxalic acid?
The IUPAC name of (2S)-1-(2,3-dihydro-1-benzofuran-4-yloxy)-3-[4-(3-methyl-1-benzothiophen-2-yl)piperidin-1-yl]propan-2-ol;oxalic acid (CID 20751427) is (2S)-1-(2,3-dihydro-1-benzofuran-4-yloxy)-3-[4-(3-methyl-1-benzothiophen-2-yl)piperidin-1-yl]propan-2-ol;oxalic acid.
What is the SMILES notation for (2S)-1-(2,3-dihydro-1-benzofuran-4-yloxy)-3-[4-(3-methyl-1-benzothiophen-2-yl)piperidin-1-yl]propan-2-ol;oxalic acid?
The canonical SMILES for (2S)-1-(2,3-dihydro-1-benzofuran-4-yloxy)-3-[4-(3-methyl-1-benzothiophen-2-yl)piperidin-1-yl]propan-2-ol;oxalic acid is Cc1c(C2CCN(C[C@H](O)COc3cccc4c3CCO4)CC2)sc2ccccc12.O=C(O)C(=O)O.
What is the InChIKey of (2S)-1-(2,3-dihydro-1-benzofuran-4-yloxy)-3-[4-(3-methyl-1-benzothiophen-2-yl)piperidin-1-yl]propan-2-ol;oxalic acid?
The InChIKey is ZPBMKCMDKAYSSM-FYZYNONXSA-N. The full InChI is InChI=1S/C25H29NO3S.C2H2O4/c1-17-20-5-2-3-8-24(20)30-25(17)18-9-12-26(13-10-18)15-19(27)16-29-23-7-4-6-22-21(23)11-14-28-22;3-1(4)2(5)6/h2-8,18-19,27H,9-16H2,1H3;(H,3,4)(H,5,6)/t19-;/m0./s1.
What are the key properties of (2S)-1-(2,3-dihydro-1-benzofuran-4-yloxy)-3-[4-(3-methyl-1-benzothiophen-2-yl)piperidin-1-yl]propan-2-ol;oxalic acid?
(2S)-1-(2,3-dihydro-1-benzofuran-4-yloxy)-3-[4-(3-methyl-1-benzothiophen-2-yl)piperidin-1-yl]propan-2-ol;oxalic acid has a molecular weight of 513.61 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,3-dihydro-1-benzofuran-4-yloxy)-3-[4-(3-methyl-1-benzothiophen-2-yl)piperidin-1-yl]propan-2-ol;oxalic acid is sourced from PubChem (CID 20751427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).