About 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(3-pyrimidin-2-yloxycyclobutyl)amino]thiophene-2-carboxylic acid
5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(3-pyrimidin-2-yloxycyclobutyl)amino]thiophene-2-carboxylic acid (PubChem CID 58113929) has the molecular formula C27H33N3O4S
and a molecular weight of 495.65 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(3-pyrimidin-2-yloxycyclobutyl)amino]thiophene-2-carboxylic acid.
Molecular Properties
| Compound Name | 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(3-pyrimidin-2-yloxycyclobutyl)amino]thiophene-2-carboxylic acid |
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| PubChem CID | 58113929 |
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| Molecular Formula | C27H33N3O4S |
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| Molecular Weight | 495.65 g/mol |
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| Exact Mass | 495.22 |
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| IUPAC Name | 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(3-pyrimidin-2-yloxycyclobutyl)amino]thiophene-2-carboxylic acid |
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| SMILES | CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CC(Oc3ncccn3)C2)CC1 |
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| InChI | InChI=1S/C27H33N3O4S/c1-17-6-8-18(9-7-17)24(31)30(19-14-20(15-19)34-26-28-12-5-13-29-26)22-16-21(10-11-27(2,3)4)35-23(22)25(32)33/h5,12-13,16-20H,6-9,14-15H2,1-4H3,(H,32,33) |
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| InChIKey | VMMIFJOETWXFDS-UHFFFAOYSA-N |
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| XLogP | 5.40 |
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| TPSA | 92.62 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 | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 495.65 |
| LogP ≤ 5 | 5.40 |
| 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)-(3-pyrimidin-2-yloxycyclobutyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(3-pyrimidin-2-yloxycyclobutyl)amino]thiophene-2-carboxylic acid (CID 58113929) is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(3-pyrimidin-2-yloxycyclobutyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(3-pyrimidin-2-yloxycyclobutyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(3-pyrimidin-2-yloxycyclobutyl)amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CC(Oc3ncccn3)C2)CC1.
What is the InChIKey of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(3-pyrimidin-2-yloxycyclobutyl)amino]thiophene-2-carboxylic acid?
The InChIKey is VMMIFJOETWXFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4S/c1-17-6-8-18(9-7-17)24(31)30(19-14-20(15-19)34-26-28-12-5-13-29-26)22-16-21(10-11-27(2,3)4)35-23(22)25(32)33/h5,12-13,16-20H,6-9,14-15H2,1-4H3,(H,32,33).
What are the key properties of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(3-pyrimidin-2-yloxycyclobutyl)amino]thiophene-2-carboxylic acid?
5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(3-pyrimidin-2-yloxycyclobutyl)amino]thiophene-2-carboxylic acid has a molecular weight of 495.65 g/mol, XLogP of 5.40, 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)-(3-pyrimidin-2-yloxycyclobutyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 58113929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).