About 2-(7-fluoro-1-benzothiophen-3-yl)-6-[2-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]acetyl]pyridine-4-carboxylic acid
2-(7-fluoro-1-benzothiophen-3-yl)-6-[2-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]acetyl]pyridine-4-carboxylic acid (PubChem CID 90061524) has the molecular formula C26H21FN2O7S
and a molecular weight of 524.53 g/mol. Its IUPAC name is 2-(7-fluoro-1-benzothiophen-3-yl)-6-[2-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]acetyl]pyridine-4-carboxylic acid.
Molecular Properties
| Compound Name | 2-(7-fluoro-1-benzothiophen-3-yl)-6-[2-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]acetyl]pyridine-4-carboxylic acid |
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| PubChem CID | 90061524 |
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| Molecular Formula | C26H21FN2O7S |
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| Molecular Weight | 524.53 g/mol |
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| Exact Mass | 524.11 |
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| IUPAC Name | 2-(7-fluoro-1-benzothiophen-3-yl)-6-[2-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]acetyl]pyridine-4-carboxylic acid |
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| SMILES | COc1cc(C(=O)NCC(=O)c2cc(C(=O)O)cc(-c3csc4c(F)cccc34)n2)ccc1OCCO |
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| InChI | InChI=1S/C26H21FN2O7S/c1-35-23-11-14(5-6-22(23)36-8-7-30)25(32)28-12-21(31)20-10-15(26(33)34)9-19(29-20)17-13-37-24-16(17)3-2-4-18(24)27/h2-6,9-11,13,30H,7-8,12H2,1H3,(H,28,32)(H,33,34) |
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| InChIKey | MNUQELJKKAYXKF-UHFFFAOYSA-N |
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| XLogP | 3.79 |
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| TPSA | 135.05 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 524.53 |
| LogP ≤ 5 | 3.79 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 2-(7-fluoro-1-benzothiophen-3-yl)-6-[2-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]acetyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-(7-fluoro-1-benzothiophen-3-yl)-6-[2-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]acetyl]pyridine-4-carboxylic acid (CID 90061524) is 2-(7-fluoro-1-benzothiophen-3-yl)-6-[2-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]acetyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(7-fluoro-1-benzothiophen-3-yl)-6-[2-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]acetyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-(7-fluoro-1-benzothiophen-3-yl)-6-[2-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]acetyl]pyridine-4-carboxylic acid is COc1cc(C(=O)NCC(=O)c2cc(C(=O)O)cc(-c3csc4c(F)cccc34)n2)ccc1OCCO.
What is the InChIKey of 2-(7-fluoro-1-benzothiophen-3-yl)-6-[2-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]acetyl]pyridine-4-carboxylic acid?
The InChIKey is MNUQELJKKAYXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O7S/c1-35-23-11-14(5-6-22(23)36-8-7-30)25(32)28-12-21(31)20-10-15(26(33)34)9-19(29-20)17-13-37-24-16(17)3-2-4-18(24)27/h2-6,9-11,13,30H,7-8,12H2,1H3,(H,28,32)(H,33,34).
What are the key properties of 2-(7-fluoro-1-benzothiophen-3-yl)-6-[2-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]acetyl]pyridine-4-carboxylic acid?
2-(7-fluoro-1-benzothiophen-3-yl)-6-[2-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]acetyl]pyridine-4-carboxylic acid has a molecular weight of 524.53 g/mol, XLogP of 3.79, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-1-benzothiophen-3-yl)-6-[2-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]acetyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 90061524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).