About 3-[4-[2-[5-[2-[4-[2-[ethyl(methyl)amino]ethoxy]phenyl]ethynyl]thiophen-2-yl]ethynyl]phenoxy]-N,N-dimethylpropan-1-amine
3-[4-[2-[5-[2-[4-[2-[ethyl(methyl)amino]ethoxy]phenyl]ethynyl]thiophen-2-yl]ethynyl]phenoxy]-N,N-dimethylpropan-1-amine (PubChem CID 90361828) has the molecular formula C30H34N2O2S
and a molecular weight of 486.68 g/mol. Its IUPAC name is 3-[4-[2-[5-[2-[4-[2-[ethyl(methyl)amino]ethoxy]phenyl]ethynyl]thiophen-2-yl]ethynyl]phenoxy]-N,N-dimethylpropan-1-amine.
Molecular Properties
| Compound Name | 3-[4-[2-[5-[2-[4-[2-[ethyl(methyl)amino]ethoxy]phenyl]ethynyl]thiophen-2-yl]ethynyl]phenoxy]-N,N-dimethylpropan-1-amine |
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| PubChem CID | 90361828 |
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| Molecular Formula | C30H34N2O2S |
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| Molecular Weight | 486.68 g/mol |
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| Exact Mass | 486.23 |
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| IUPAC Name | 3-[4-[2-[5-[2-[4-[2-[ethyl(methyl)amino]ethoxy]phenyl]ethynyl]thiophen-2-yl]ethynyl]phenoxy]-N,N-dimethylpropan-1-amine |
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| SMILES | CCN(C)CCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCCN(C)C)cc3)s2)cc1 |
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| InChI | InChI=1S/C30H34N2O2S/c1-5-32(4)22-24-34-28-15-9-26(10-16-28)12-18-30-20-19-29(35-30)17-11-25-7-13-27(14-8-25)33-23-6-21-31(2)3/h7-10,13-16,19-20H,5-6,21-24H2,1-4H3 |
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| InChIKey | LQPKQKQATLKQDU-UHFFFAOYSA-N |
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| XLogP | 5.21 |
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| TPSA | 24.94 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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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 | 486.68 |
| LogP ≤ 5 | 5.21 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-[2-[5-[2-[4-[2-[ethyl(methyl)amino]ethoxy]phenyl]ethynyl]thiophen-2-yl]ethynyl]phenoxy]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[4-[2-[5-[2-[4-[2-[ethyl(methyl)amino]ethoxy]phenyl]ethynyl]thiophen-2-yl]ethynyl]phenoxy]-N,N-dimethylpropan-1-amine (CID 90361828) is 3-[4-[2-[5-[2-[4-[2-[ethyl(methyl)amino]ethoxy]phenyl]ethynyl]thiophen-2-yl]ethynyl]phenoxy]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[4-[2-[5-[2-[4-[2-[ethyl(methyl)amino]ethoxy]phenyl]ethynyl]thiophen-2-yl]ethynyl]phenoxy]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[4-[2-[5-[2-[4-[2-[ethyl(methyl)amino]ethoxy]phenyl]ethynyl]thiophen-2-yl]ethynyl]phenoxy]-N,N-dimethylpropan-1-amine is CCN(C)CCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCCN(C)C)cc3)s2)cc1.
What is the InChIKey of 3-[4-[2-[5-[2-[4-[2-[ethyl(methyl)amino]ethoxy]phenyl]ethynyl]thiophen-2-yl]ethynyl]phenoxy]-N,N-dimethylpropan-1-amine?
The InChIKey is LQPKQKQATLKQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O2S/c1-5-32(4)22-24-34-28-15-9-26(10-16-28)12-18-30-20-19-29(35-30)17-11-25-7-13-27(14-8-25)33-23-6-21-31(2)3/h7-10,13-16,19-20H,5-6,21-24H2,1-4H3.
What are the key properties of 3-[4-[2-[5-[2-[4-[2-[ethyl(methyl)amino]ethoxy]phenyl]ethynyl]thiophen-2-yl]ethynyl]phenoxy]-N,N-dimethylpropan-1-amine?
3-[4-[2-[5-[2-[4-[2-[ethyl(methyl)amino]ethoxy]phenyl]ethynyl]thiophen-2-yl]ethynyl]phenoxy]-N,N-dimethylpropan-1-amine has a molecular weight of 486.68 g/mol, XLogP of 5.21, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[5-[2-[4-[2-[ethyl(methyl)amino]ethoxy]phenyl]ethynyl]thiophen-2-yl]ethynyl]phenoxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 90361828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).