About 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid (PubChem CID 24944919) has the molecular formula C29H30N2O5S
and a molecular weight of 518.64 g/mol. Its IUPAC name is 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid.
Molecular Properties
| Compound Name | 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid |
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| PubChem CID | 24944919 |
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| Molecular Formula | C29H30N2O5S |
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| Molecular Weight | 518.64 g/mol |
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| Exact Mass | 518.19 |
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| IUPAC Name | 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid |
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| SMILES | COCCN(C(=O)C1CCC(C)CC1)c1cc(-c2ccc(-c3cc4ncccc4o3)cc2)sc1C(=O)O |
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| InChI | InChI=1S/C29H30N2O5S/c1-18-5-7-21(8-6-18)28(32)31(14-15-35-2)23-17-26(37-27(23)29(33)34)20-11-9-19(10-12-20)25-16-22-24(36-25)4-3-13-30-22/h3-4,9-13,16-18,21H,5-8,14-15H2,1-2H3,(H,33,34) |
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| InChIKey | VPQDKKNFGCFTLK-UHFFFAOYSA-N |
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| XLogP | 6.73 |
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| TPSA | 92.87 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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 518.64 |
| LogP ≤ 5 | 6.73 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid (CID 24944919) is 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid is COCCN(C(=O)C1CCC(C)CC1)c1cc(-c2ccc(-c3cc4ncccc4o3)cc2)sc1C(=O)O.
What is the InChIKey of 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The InChIKey is VPQDKKNFGCFTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O5S/c1-18-5-7-21(8-6-18)28(32)31(14-15-35-2)23-17-26(37-27(23)29(33)34)20-11-9-19(10-12-20)25-16-22-24(36-25)4-3-13-30-22/h3-4,9-13,16-18,21H,5-8,14-15H2,1-2H3,(H,33,34).
What are the key properties of 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid has a molecular weight of 518.64 g/mol, XLogP of 6.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 24944919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).