About 3-[(4-hydroxycyclohexyl)-[hydroxy-(4-methylcyclohexyl)methyl]amino]-5-(5-methylcyclohexen-1-yl)thiophene-2-carboxylic acid
3-[(4-hydroxycyclohexyl)-[hydroxy-(4-methylcyclohexyl)methyl]amino]-5-(5-methylcyclohexen-1-yl)thiophene-2-carboxylic acid (PubChem CID 143324557) has the molecular formula C26H39NO4S
and a molecular weight of 461.67 g/mol. Its IUPAC name is 3-[(4-hydroxycyclohexyl)-[hydroxy-(4-methylcyclohexyl)methyl]amino]-5-(5-methylcyclohexen-1-yl)thiophene-2-carboxylic acid.
Molecular Properties
| Compound Name | 3-[(4-hydroxycyclohexyl)-[hydroxy-(4-methylcyclohexyl)methyl]amino]-5-(5-methylcyclohexen-1-yl)thiophene-2-carboxylic acid |
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| PubChem CID | 143324557 |
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| Molecular Formula | C26H39NO4S |
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| Molecular Weight | 461.67 g/mol |
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| Exact Mass | 461.26 |
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| IUPAC Name | 3-[(4-hydroxycyclohexyl)-[hydroxy-(4-methylcyclohexyl)methyl]amino]-5-(5-methylcyclohexen-1-yl)thiophene-2-carboxylic acid |
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| SMILES | CC1CCC(C(O)N(c2cc(C3=CCCC(C)C3)sc2C(=O)O)C2CCC(O)CC2)CC1 |
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| InChI | InChI=1S/C26H39NO4S/c1-16-6-8-18(9-7-16)25(29)27(20-10-12-21(28)13-11-20)22-15-23(32-24(22)26(30)31)19-5-3-4-17(2)14-19/h5,15-18,20-21,25,28-29H,3-4,6-14H2,1-2H3,(H,30,31) |
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| InChIKey | HKVYTEASEHUWEL-UHFFFAOYSA-N |
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| XLogP | 5.90 |
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| TPSA | 81.00 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 461.67 |
| LogP ≤ 5 | 5.90 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[(4-hydroxycyclohexyl)-[hydroxy-(4-methylcyclohexyl)methyl]amino]-5-(5-methylcyclohexen-1-yl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-hydroxycyclohexyl)-[hydroxy-(4-methylcyclohexyl)methyl]amino]-5-(5-methylcyclohexen-1-yl)thiophene-2-carboxylic acid (CID 143324557) is 3-[(4-hydroxycyclohexyl)-[hydroxy-(4-methylcyclohexyl)methyl]amino]-5-(5-methylcyclohexen-1-yl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-hydroxycyclohexyl)-[hydroxy-(4-methylcyclohexyl)methyl]amino]-5-(5-methylcyclohexen-1-yl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-hydroxycyclohexyl)-[hydroxy-(4-methylcyclohexyl)methyl]amino]-5-(5-methylcyclohexen-1-yl)thiophene-2-carboxylic acid is CC1CCC(C(O)N(c2cc(C3=CCCC(C)C3)sc2C(=O)O)C2CCC(O)CC2)CC1.
What is the InChIKey of 3-[(4-hydroxycyclohexyl)-[hydroxy-(4-methylcyclohexyl)methyl]amino]-5-(5-methylcyclohexen-1-yl)thiophene-2-carboxylic acid?
The InChIKey is HKVYTEASEHUWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO4S/c1-16-6-8-18(9-7-16)25(29)27(20-10-12-21(28)13-11-20)22-15-23(32-24(22)26(30)31)19-5-3-4-17(2)14-19/h5,15-18,20-21,25,28-29H,3-4,6-14H2,1-2H3,(H,30,31).
What are the key properties of 3-[(4-hydroxycyclohexyl)-[hydroxy-(4-methylcyclohexyl)methyl]amino]-5-(5-methylcyclohexen-1-yl)thiophene-2-carboxylic acid?
3-[(4-hydroxycyclohexyl)-[hydroxy-(4-methylcyclohexyl)methyl]amino]-5-(5-methylcyclohexen-1-yl)thiophene-2-carboxylic acid has a molecular weight of 461.67 g/mol, XLogP of 5.90, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxycyclohexyl)-[hydroxy-(4-methylcyclohexyl)methyl]amino]-5-(5-methylcyclohexen-1-yl)thiophene-2-carboxylic acid is sourced from PubChem (CID 143324557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).