About methyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate
methyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate (PubChem CID 69209034) has the molecular formula C30H29F3N2O5S
and a molecular weight of 586.63 g/mol. Its IUPAC name is methyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate.
Molecular Properties
| Compound Name | methyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate |
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| PubChem CID | 69209034 |
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| Molecular Formula | C30H29F3N2O5S |
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| Molecular Weight | 586.63 g/mol |
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| Exact Mass | 586.17 |
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| IUPAC Name | methyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate |
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| SMILES | COCCN(C(=O)C1CCC(C(F)(F)F)CC1)c1cc(-c2ccc(-c3cc4ncccc4o3)cc2)sc1C(=O)OC |
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| InChI | InChI=1S/C30H29F3N2O5S/c1-38-15-14-35(28(36)20-9-11-21(12-10-20)30(31,32)33)23-17-26(41-27(23)29(37)39-2)19-7-5-18(6-8-19)25-16-22-24(40-25)4-3-13-34-22/h3-8,13,16-17,20-21H,9-12,14-15H2,1-2H3 |
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| InChIKey | MPLXJPWTOLSYMY-UHFFFAOYSA-N |
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| XLogP | 7.36 |
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| TPSA | 81.87 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 586.63 |
| LogP ≤ 5 | 7.36 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of methyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate (CID 69209034) is methyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate is COCCN(C(=O)C1CCC(C(F)(F)F)CC1)c1cc(-c2ccc(-c3cc4ncccc4o3)cc2)sc1C(=O)OC.
What is the InChIKey of methyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate?
The InChIKey is MPLXJPWTOLSYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N2O5S/c1-38-15-14-35(28(36)20-9-11-21(12-10-20)30(31,32)33)23-17-26(41-27(23)29(37)39-2)19-7-5-18(6-8-19)25-16-22-24(40-25)4-3-13-34-22/h3-8,13,16-17,20-21H,9-12,14-15H2,1-2H3.
What are the key properties of methyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate?
methyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate has a molecular weight of 586.63 g/mol, XLogP of 7.36, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 69209034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).