About 5-tert-butyl-3-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
5-tert-butyl-3-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid (PubChem CID 70803296) has the molecular formula C29H37N3O4S
and a molecular weight of 523.70 g/mol. Its IUPAC name is 5-tert-butyl-3-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid.
Molecular Properties
| Compound Name | 5-tert-butyl-3-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid |
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| PubChem CID | 70803296 |
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| Molecular Formula | C29H37N3O4S |
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| Molecular Weight | 523.70 g/mol |
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| Exact Mass | 523.25 |
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| IUPAC Name | 5-tert-butyl-3-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid |
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| SMILES | CC1CCC(C(=O)N(c2cc(C(C)(C)C)sc2C(=O)O)C2CCC(Oc3ccc(C#N)cn3)CC2)CC1 |
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| InChI | InChI=1S/C29H37N3O4S/c1-18-5-8-20(9-6-18)27(33)32(23-15-24(29(2,3)4)37-26(23)28(34)35)21-10-12-22(13-11-21)36-25-14-7-19(16-30)17-31-25/h7,14-15,17-18,20-22H,5-6,8-13H2,1-4H3,(H,34,35) |
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| InChIKey | UPBJHPAFVYVTNS-UHFFFAOYSA-N |
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| XLogP | 6.56 |
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| TPSA | 103.52 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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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 | 523.70 |
| LogP ≤ 5 | 6.56 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 5-tert-butyl-3-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-tert-butyl-3-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid (CID 70803296) is 5-tert-butyl-3-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-3-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-tert-butyl-3-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C(C)(C)C)sc2C(=O)O)C2CCC(Oc3ccc(C#N)cn3)CC2)CC1.
What is the InChIKey of 5-tert-butyl-3-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The InChIKey is UPBJHPAFVYVTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O4S/c1-18-5-8-20(9-6-18)27(33)32(23-15-24(29(2,3)4)37-26(23)28(34)35)21-10-12-22(13-11-21)36-25-14-7-19(16-30)17-31-25/h7,14-15,17-18,20-22H,5-6,8-13H2,1-4H3,(H,34,35).
What are the key properties of 5-tert-butyl-3-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
5-tert-butyl-3-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid has a molecular weight of 523.70 g/mol, XLogP of 6.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 70803296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).