About 5-(cyclohexen-1-yl)-3-[cyclohex-3-en-1-yl-[hydroxy-(4-methylcyclohexyl)methyl]amino]thiophene-2-carboxylic acid
5-(cyclohexen-1-yl)-3-[cyclohex-3-en-1-yl-[hydroxy-(4-methylcyclohexyl)methyl]amino]thiophene-2-carboxylic acid (PubChem CID 71201785) has the molecular formula C25H35NO3S
and a molecular weight of 429.63 g/mol. Its IUPAC name is 5-(cyclohexen-1-yl)-3-[cyclohex-3-en-1-yl-[hydroxy-(4-methylcyclohexyl)methyl]amino]thiophene-2-carboxylic acid.
Molecular Properties
| Compound Name | 5-(cyclohexen-1-yl)-3-[cyclohex-3-en-1-yl-[hydroxy-(4-methylcyclohexyl)methyl]amino]thiophene-2-carboxylic acid |
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| PubChem CID | 71201785 |
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| Molecular Formula | C25H35NO3S |
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| Molecular Weight | 429.63 g/mol |
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| Exact Mass | 429.23 |
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| IUPAC Name | 5-(cyclohexen-1-yl)-3-[cyclohex-3-en-1-yl-[hydroxy-(4-methylcyclohexyl)methyl]amino]thiophene-2-carboxylic acid |
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| SMILES | CC1CCC(C(O)N(c2cc(C3=CCCCC3)sc2C(=O)O)C2CC=CCC2)CC1 |
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| InChI | InChI=1S/C25H35NO3S/c1-17-12-14-19(15-13-17)24(27)26(20-10-6-3-7-11-20)21-16-22(30-23(21)25(28)29)18-8-4-2-5-9-18/h3,6,8,16-17,19-20,24,27H,2,4-5,7,9-15H2,1H3,(H,28,29) |
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| InChIKey | HXTKSPMPNYIPEI-UHFFFAOYSA-N |
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| XLogP | 6.46 |
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| TPSA | 60.77 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 429.63 |
| LogP ≤ 5 | 6.46 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-(cyclohexen-1-yl)-3-[cyclohex-3-en-1-yl-[hydroxy-(4-methylcyclohexyl)methyl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(cyclohexen-1-yl)-3-[cyclohex-3-en-1-yl-[hydroxy-(4-methylcyclohexyl)methyl]amino]thiophene-2-carboxylic acid (CID 71201785) is 5-(cyclohexen-1-yl)-3-[cyclohex-3-en-1-yl-[hydroxy-(4-methylcyclohexyl)methyl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(cyclohexen-1-yl)-3-[cyclohex-3-en-1-yl-[hydroxy-(4-methylcyclohexyl)methyl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(cyclohexen-1-yl)-3-[cyclohex-3-en-1-yl-[hydroxy-(4-methylcyclohexyl)methyl]amino]thiophene-2-carboxylic acid is CC1CCC(C(O)N(c2cc(C3=CCCCC3)sc2C(=O)O)C2CC=CCC2)CC1.
What is the InChIKey of 5-(cyclohexen-1-yl)-3-[cyclohex-3-en-1-yl-[hydroxy-(4-methylcyclohexyl)methyl]amino]thiophene-2-carboxylic acid?
The InChIKey is HXTKSPMPNYIPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO3S/c1-17-12-14-19(15-13-17)24(27)26(20-10-6-3-7-11-20)21-16-22(30-23(21)25(28)29)18-8-4-2-5-9-18/h3,6,8,16-17,19-20,24,27H,2,4-5,7,9-15H2,1H3,(H,28,29).
What are the key properties of 5-(cyclohexen-1-yl)-3-[cyclohex-3-en-1-yl-[hydroxy-(4-methylcyclohexyl)methyl]amino]thiophene-2-carboxylic acid?
5-(cyclohexen-1-yl)-3-[cyclohex-3-en-1-yl-[hydroxy-(4-methylcyclohexyl)methyl]amino]thiophene-2-carboxylic acid has a molecular weight of 429.63 g/mol, XLogP of 6.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexen-1-yl)-3-[cyclohex-3-en-1-yl-[hydroxy-(4-methylcyclohexyl)methyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 71201785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).