About ethyl 2-[2-(4-bromobenzoyl)-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate bromide
ethyl 2-[2-(4-bromobenzoyl)-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate bromide (PubChem CID 10985129) has the molecular formula C28H25Br2NO3S2
and a molecular weight of 647.45 g/mol. Its IUPAC name is ethyl 2-[2-(4-bromobenzoyl)-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate bromide.
Molecular Properties
| Compound Name | ethyl 2-[2-(4-bromobenzoyl)-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate bromide |
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| PubChem CID | 10985129 |
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| Molecular Formula | C28H25Br2NO3S2 |
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| Molecular Weight | 647.45 g/mol |
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| Exact Mass | 644.96 |
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| IUPAC Name | ethyl 2-[2-(4-bromobenzoyl)-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate bromide |
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| SMILES | CCOC(=O)Cc1c(C(=O)c2ccc(Br)cc2)sc(SCc2ccc(C)cc2)c1-[n+]1ccccc1.[Br-] |
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| InChI | InChI=1S/C28H25BrNO3S2.BrH/c1-3-33-24(31)17-23-25(30-15-5-4-6-16-30)28(34-18-20-9-7-19(2)8-10-20)35-27(23)26(32)21-11-13-22(29)14-12-21;/h4-16H,3,17-18H2,1-2H3;1H/q+1;/p-1 |
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| InChIKey | SQEUKJPPCAILHR-UHFFFAOYSA-M |
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| XLogP | 3.73 |
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| TPSA | 47.25 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 647.45 |
| LogP ≤ 5 | 3.73 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 2-[2-(4-bromobenzoyl)-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate bromide?
The IUPAC name of ethyl 2-[2-(4-bromobenzoyl)-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate bromide (CID 10985129) is ethyl 2-[2-(4-bromobenzoyl)-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate bromide.
What is the SMILES notation for ethyl 2-[2-(4-bromobenzoyl)-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate bromide?
The canonical SMILES for ethyl 2-[2-(4-bromobenzoyl)-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate bromide is CCOC(=O)Cc1c(C(=O)c2ccc(Br)cc2)sc(SCc2ccc(C)cc2)c1-[n+]1ccccc1.[Br-].
What is the InChIKey of ethyl 2-[2-(4-bromobenzoyl)-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate bromide?
The InChIKey is SQEUKJPPCAILHR-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H25BrNO3S2.BrH/c1-3-33-24(31)17-23-25(30-15-5-4-6-16-30)28(34-18-20-9-7-19(2)8-10-20)35-27(23)26(32)21-11-13-22(29)14-12-21;/h4-16H,3,17-18H2,1-2H3;1H/q+1;/p-1.
What are the key properties of ethyl 2-[2-(4-bromobenzoyl)-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate bromide?
ethyl 2-[2-(4-bromobenzoyl)-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate bromide has a molecular weight of 647.45 g/mol, XLogP of 3.73, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-bromobenzoyl)-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate bromide is sourced from PubChem (CID 10985129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).