About 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-[(2-oxo-1H-pyrimidin-6-yl)oxy]cyclohexyl]amino]thiophene-2-carboxylic acid
5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-[(2-oxo-1H-pyrimidin-6-yl)oxy]cyclohexyl]amino]thiophene-2-carboxylic acid (PubChem CID 70803308) has the molecular formula C27H37N3O5S
and a molecular weight of 515.68 g/mol. Its IUPAC name is 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-[(2-oxo-1H-pyrimidin-6-yl)oxy]cyclohexyl]amino]thiophene-2-carboxylic acid.
Molecular Properties
| Compound Name | 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-[(2-oxo-1H-pyrimidin-6-yl)oxy]cyclohexyl]amino]thiophene-2-carboxylic acid |
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| PubChem CID | 70803308 |
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| Molecular Formula | C27H37N3O5S |
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| Molecular Weight | 515.68 g/mol |
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| Exact Mass | 515.25 |
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| IUPAC Name | 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-[(2-oxo-1H-pyrimidin-6-yl)oxy]cyclohexyl]amino]thiophene-2-carboxylic acid |
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| SMILES | CC1CCC(C(=O)N(c2cc(C(C)(C)C)sc2C(=O)O)C2CCC(Oc3ccnc(=O)[nH]3)CC2)CC1 |
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| InChI | InChI=1S/C27H37N3O5S/c1-16-5-7-17(8-6-16)24(31)30(20-15-21(27(2,3)4)36-23(20)25(32)33)18-9-11-19(12-10-18)35-22-13-14-28-26(34)29-22/h13-19H,5-12H2,1-4H3,(H,32,33)(H,28,29,34) |
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| InChIKey | VIXZNBXWIJNUMN-UHFFFAOYSA-N |
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| XLogP | 5.38 |
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| TPSA | 112.59 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 515.68 |
| LogP ≤ 5 | 5.38 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-[(2-oxo-1H-pyrimidin-6-yl)oxy]cyclohexyl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-[(2-oxo-1H-pyrimidin-6-yl)oxy]cyclohexyl]amino]thiophene-2-carboxylic acid (CID 70803308) is 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-[(2-oxo-1H-pyrimidin-6-yl)oxy]cyclohexyl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-[(2-oxo-1H-pyrimidin-6-yl)oxy]cyclohexyl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-[(2-oxo-1H-pyrimidin-6-yl)oxy]cyclohexyl]amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C(C)(C)C)sc2C(=O)O)C2CCC(Oc3ccnc(=O)[nH]3)CC2)CC1.
What is the InChIKey of 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-[(2-oxo-1H-pyrimidin-6-yl)oxy]cyclohexyl]amino]thiophene-2-carboxylic acid?
The InChIKey is VIXZNBXWIJNUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O5S/c1-16-5-7-17(8-6-16)24(31)30(20-15-21(27(2,3)4)36-23(20)25(32)33)18-9-11-19(12-10-18)35-22-13-14-28-26(34)29-22/h13-19H,5-12H2,1-4H3,(H,32,33)(H,28,29,34).
What are the key properties of 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-[(2-oxo-1H-pyrimidin-6-yl)oxy]cyclohexyl]amino]thiophene-2-carboxylic acid?
5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-[(2-oxo-1H-pyrimidin-6-yl)oxy]cyclohexyl]amino]thiophene-2-carboxylic acid has a molecular weight of 515.68 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-[(2-oxo-1H-pyrimidin-6-yl)oxy]cyclohexyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 70803308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).