About 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-2-ylsulfanylcyclohexyl)amino]thiophene-2-carboxylic acid
5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-2-ylsulfanylcyclohexyl)amino]thiophene-2-carboxylic acid (PubChem CID 50905068) has the molecular formula C29H37N3O3S2
and a molecular weight of 539.77 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-2-ylsulfanylcyclohexyl)amino]thiophene-2-carboxylic acid.
Molecular Properties
| Compound Name | 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-2-ylsulfanylcyclohexyl)amino]thiophene-2-carboxylic acid |
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| PubChem CID | 50905068 |
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| Molecular Formula | C29H37N3O3S2 |
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| Molecular Weight | 539.77 g/mol |
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| Exact Mass | 539.23 |
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| IUPAC Name | 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-2-ylsulfanylcyclohexyl)amino]thiophene-2-carboxylic acid |
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| SMILES | CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(Sc3ncccn3)CC2)CC1 |
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| InChI | InChI=1S/C29H37N3O3S2/c1-19-6-8-20(9-7-19)26(33)32(21-10-12-22(13-11-21)37-28-30-16-5-17-31-28)24-18-23(14-15-29(2,3)4)36-25(24)27(34)35/h5,16-22H,6-13H2,1-4H3,(H,34,35) |
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| InChIKey | QBBRWQSJYTUTDC-UHFFFAOYSA-N |
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| XLogP | 6.90 |
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| TPSA | 83.39 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 | 539.77 |
| LogP ≤ 5 | 6.90 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-2-ylsulfanylcyclohexyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-2-ylsulfanylcyclohexyl)amino]thiophene-2-carboxylic acid (CID 50905068) is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-2-ylsulfanylcyclohexyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-2-ylsulfanylcyclohexyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-2-ylsulfanylcyclohexyl)amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(Sc3ncccn3)CC2)CC1.
What is the InChIKey of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-2-ylsulfanylcyclohexyl)amino]thiophene-2-carboxylic acid?
The InChIKey is QBBRWQSJYTUTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O3S2/c1-19-6-8-20(9-7-19)26(33)32(21-10-12-22(13-11-21)37-28-30-16-5-17-31-28)24-18-23(14-15-29(2,3)4)36-25(24)27(34)35/h5,16-22H,6-13H2,1-4H3,(H,34,35).
What are the key properties of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-2-ylsulfanylcyclohexyl)amino]thiophene-2-carboxylic acid?
5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-2-ylsulfanylcyclohexyl)amino]thiophene-2-carboxylic acid has a molecular weight of 539.77 g/mol, XLogP of 6.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-2-ylsulfanylcyclohexyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 50905068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).