About 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone
1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 2102186) has the molecular formula C24H23N5O4S
and a molecular weight of 477.55 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone.
Molecular Properties
| Compound Name | 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone |
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| PubChem CID | 2102186 |
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| Molecular Formula | C24H23N5O4S |
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| Molecular Weight | 477.55 g/mol |
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| Exact Mass | 477.15 |
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| IUPAC Name | 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone |
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| SMILES | COc1ccc(C)cc1-n1nnnc1SCC(=O)c1cc(C)n(-c2ccc3c(c2)OCO3)c1C |
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| InChI | InChI=1S/C24H23N5O4S/c1-14-5-7-21(31-4)19(9-14)29-24(25-26-27-29)34-12-20(30)18-10-15(2)28(16(18)3)17-6-8-22-23(11-17)33-13-32-22/h5-11H,12-13H2,1-4H3 |
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| InChIKey | CFBCXLOPMKVYJH-UHFFFAOYSA-N |
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| XLogP | 4.09 |
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| TPSA | 93.29 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 477.55 |
| LogP ≤ 5 | 4.09 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone (CID 2102186) is 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone is COc1ccc(C)cc1-n1nnnc1SCC(=O)c1cc(C)n(-c2ccc3c(c2)OCO3)c1C.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is CFBCXLOPMKVYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4S/c1-14-5-7-21(31-4)19(9-14)29-24(25-26-27-29)34-12-20(30)18-10-15(2)28(16(18)3)17-6-8-22-23(11-17)33-13-32-22/h5-11H,12-13H2,1-4H3.
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone?
1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 477.55 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 2102186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).