About 2-[4-[5-methyl-4-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]cyclohexa-1,5-dien-1-yl]-2-oxoacetaldehyde
2-[4-[5-methyl-4-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]cyclohexa-1,5-dien-1-yl]-2-oxoacetaldehyde (PubChem CID 170382229) has the molecular formula C29H26O2S2
and a molecular weight of 470.66 g/mol. Its IUPAC name is 2-[4-[5-methyl-4-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]cyclohexa-1,5-dien-1-yl]-2-oxoacetaldehyde.
Molecular Properties
| Compound Name | 2-[4-[5-methyl-4-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]cyclohexa-1,5-dien-1-yl]-2-oxoacetaldehyde |
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| PubChem CID | 170382229 |
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| Molecular Formula | C29H26O2S2 |
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| Molecular Weight | 470.66 g/mol |
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| Exact Mass | 470.14 |
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| IUPAC Name | 2-[4-[5-methyl-4-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]cyclohexa-1,5-dien-1-yl]-2-oxoacetaldehyde |
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| SMILES | Cc1sc(-c2ccccc2)cc1C1=C(c2cc(C3C=CC(C(=O)C=O)=CC3)sc2C)CCC1 |
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| InChI | InChI=1S/C29H26O2S2/c1-18-25(15-28(32-18)21-7-4-3-5-8-21)23-9-6-10-24(23)26-16-29(33-19(26)2)22-13-11-20(12-14-22)27(31)17-30/h3-5,7-8,11-13,15-17,22H,6,9-10,14H2,1-2H3 |
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| InChIKey | QFIDUPNRMIWFKV-UHFFFAOYSA-N |
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| XLogP | 7.93 |
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| TPSA | 34.14 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 470.66 |
| LogP ≤ 5 | 7.93 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Analyze 2-[4-[5-methyl-4-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]cyclohexa-1,5-dien-1-yl]-2-oxoacetaldehyde with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[5-methyl-4-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]cyclohexa-1,5-dien-1-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[4-[5-methyl-4-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]cyclohexa-1,5-dien-1-yl]-2-oxoacetaldehyde (CID 170382229) is 2-[4-[5-methyl-4-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]cyclohexa-1,5-dien-1-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[4-[5-methyl-4-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]cyclohexa-1,5-dien-1-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[4-[5-methyl-4-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]cyclohexa-1,5-dien-1-yl]-2-oxoacetaldehyde is Cc1sc(-c2ccccc2)cc1C1=C(c2cc(C3C=CC(C(=O)C=O)=CC3)sc2C)CCC1.
What is the InChIKey of 2-[4-[5-methyl-4-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]cyclohexa-1,5-dien-1-yl]-2-oxoacetaldehyde?
The InChIKey is QFIDUPNRMIWFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26O2S2/c1-18-25(15-28(32-18)21-7-4-3-5-8-21)23-9-6-10-24(23)26-16-29(33-19(26)2)22-13-11-20(12-14-22)27(31)17-30/h3-5,7-8,11-13,15-17,22H,6,9-10,14H2,1-2H3.
What are the key properties of 2-[4-[5-methyl-4-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]cyclohexa-1,5-dien-1-yl]-2-oxoacetaldehyde?
2-[4-[5-methyl-4-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]cyclohexa-1,5-dien-1-yl]-2-oxoacetaldehyde has a molecular weight of 470.66 g/mol, XLogP of 7.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-methyl-4-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]cyclohexa-1,5-dien-1-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 170382229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).