About N-[3-[[(3-bromophenyl)-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-oxo-λ6-sulfanylidene]amino]sulfonylphenyl]acetamide
N-[3-[[(3-bromophenyl)-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-oxo-λ6-sulfanylidene]amino]sulfonylphenyl]acetamide (PubChem CID 11851889) has the molecular formula C20H19BrN4O4S4
and a molecular weight of 587.57 g/mol. Its IUPAC name is N-[3-[[(3-bromophenyl)-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-oxo-λ6-sulfanylidene]amino]sulfonylphenyl]acetamide.
Molecular Properties
| Compound Name | N-[3-[[(3-bromophenyl)-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-oxo-λ6-sulfanylidene]amino]sulfonylphenyl]acetamide |
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| PubChem CID | 11851889 |
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| Molecular Formula | C20H19BrN4O4S4 |
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| Molecular Weight | 587.57 g/mol |
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| Exact Mass | 585.95 |
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| IUPAC Name | N-[3-[[(3-bromophenyl)-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-oxo-λ6-sulfanylidene]amino]sulfonylphenyl]acetamide |
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| SMILES | [H]/N=C(\N)c1cc(S(=O)(=NS(=O)(=O)c2cccc(NC(C)=O)c2)c2cccc(Br)c2)c(SC)s1 |
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| InChI | InChI=1S/C20H19BrN4O4S4/c1-12(26)24-14-6-4-8-16(10-14)33(28,29)25-32(27,15-7-3-5-13(21)9-15)18-11-17(19(22)23)31-20(18)30-2/h3-11H,1-2H3,(H3,22,23)(H,24,26) |
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| InChIKey | MWFSERZISMPRDN-UHFFFAOYSA-N |
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| XLogP | 4.75 |
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| TPSA | 142.54 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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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 | 587.57 |
| LogP ≤ 5 | 4.75 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[[(3-bromophenyl)-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-oxo-λ6-sulfanylidene]amino]sulfonylphenyl]acetamide?
The IUPAC name of N-[3-[[(3-bromophenyl)-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-oxo-λ6-sulfanylidene]amino]sulfonylphenyl]acetamide (CID 11851889) is N-[3-[[(3-bromophenyl)-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-oxo-λ6-sulfanylidene]amino]sulfonylphenyl]acetamide.
What is the SMILES notation for N-[3-[[(3-bromophenyl)-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-oxo-λ6-sulfanylidene]amino]sulfonylphenyl]acetamide?
The canonical SMILES for N-[3-[[(3-bromophenyl)-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-oxo-λ6-sulfanylidene]amino]sulfonylphenyl]acetamide is [H]/N=C(\N)c1cc(S(=O)(=NS(=O)(=O)c2cccc(NC(C)=O)c2)c2cccc(Br)c2)c(SC)s1.
What is the InChIKey of N-[3-[[(3-bromophenyl)-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-oxo-λ6-sulfanylidene]amino]sulfonylphenyl]acetamide?
The InChIKey is MWFSERZISMPRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O4S4/c1-12(26)24-14-6-4-8-16(10-14)33(28,29)25-32(27,15-7-3-5-13(21)9-15)18-11-17(19(22)23)31-20(18)30-2/h3-11H,1-2H3,(H3,22,23)(H,24,26).
What are the key properties of N-[3-[[(3-bromophenyl)-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-oxo-λ6-sulfanylidene]amino]sulfonylphenyl]acetamide?
N-[3-[[(3-bromophenyl)-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-oxo-λ6-sulfanylidene]amino]sulfonylphenyl]acetamide has a molecular weight of 587.57 g/mol, XLogP of 4.75, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(3-bromophenyl)-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-oxo-λ6-sulfanylidene]amino]sulfonylphenyl]acetamide is sourced from PubChem (CID 11851889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).