About [(2S)-1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone
[(2S)-1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone (PubChem CID 90061893) has the molecular formula C28H25FN2O5S
and a molecular weight of 520.58 g/mol. Its IUPAC name is [(2S)-1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone.
Molecular Properties
| Compound Name | [(2S)-1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone |
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| PubChem CID | 90061893 |
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| Molecular Formula | C28H25FN2O5S |
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| Molecular Weight | 520.58 g/mol |
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| Exact Mass | 520.15 |
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| IUPAC Name | [(2S)-1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone |
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| SMILES | COc1ccc(C(=O)N2CCC[C@H]2C(=O)c2ccc(OC)c(-c3csc4c(F)cccc34)n2)cc1OC |
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| InChI | InChI=1S/C28H25FN2O5S/c1-34-22-11-9-16(14-24(22)36-3)28(33)31-13-5-8-21(31)26(32)20-10-12-23(35-2)25(30-20)18-15-37-27-17(18)6-4-7-19(27)29/h4,6-7,9-12,14-15,21H,5,8,13H2,1-3H3/t21-/m0/s1 |
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| InChIKey | ZLKXJWQLRJDCLL-NRFANRHFSA-N |
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| XLogP | 5.62 |
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| TPSA | 77.96 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 520.58 |
| LogP ≤ 5 | 5.62 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [(2S)-1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone?
The IUPAC name of [(2S)-1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone (CID 90061893) is [(2S)-1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone.
What is the SMILES notation for [(2S)-1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone?
The canonical SMILES for [(2S)-1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone is COc1ccc(C(=O)N2CCC[C@H]2C(=O)c2ccc(OC)c(-c3csc4c(F)cccc34)n2)cc1OC.
What is the InChIKey of [(2S)-1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone?
The InChIKey is ZLKXJWQLRJDCLL-NRFANRHFSA-N. The full InChI is InChI=1S/C28H25FN2O5S/c1-34-22-11-9-16(14-24(22)36-3)28(33)31-13-5-8-21(31)26(32)20-10-12-23(35-2)25(30-20)18-15-37-27-17(18)6-4-7-19(27)29/h4,6-7,9-12,14-15,21H,5,8,13H2,1-3H3/t21-/m0/s1.
What are the key properties of [(2S)-1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone?
[(2S)-1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone has a molecular weight of 520.58 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone is sourced from PubChem (CID 90061893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).