About 3-[3-(3-fluoro-4-methoxyphenyl)-4-(4-sulfamoylphenyl)thiophen-2-yl]propyl N-hydroxy-N-methylcarbamodithioate
3-[3-(3-fluoro-4-methoxyphenyl)-4-(4-sulfamoylphenyl)thiophen-2-yl]propyl N-hydroxy-N-methylcarbamodithioate (PubChem CID 22505411) has the molecular formula C22H23FN2O4S4
and a molecular weight of 526.70 g/mol. Its IUPAC name is 3-[3-(3-fluoro-4-methoxyphenyl)-4-(4-sulfamoylphenyl)thiophen-2-yl]propyl N-hydroxy-N-methylcarbamodithioate.
Molecular Properties
| Compound Name | 3-[3-(3-fluoro-4-methoxyphenyl)-4-(4-sulfamoylphenyl)thiophen-2-yl]propyl N-hydroxy-N-methylcarbamodithioate |
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| PubChem CID | 22505411 |
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| Molecular Formula | C22H23FN2O4S4 |
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| Molecular Weight | 526.70 g/mol |
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| Exact Mass | 526.05 |
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| IUPAC Name | 3-[3-(3-fluoro-4-methoxyphenyl)-4-(4-sulfamoylphenyl)thiophen-2-yl]propyl N-hydroxy-N-methylcarbamodithioate |
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| SMILES | COc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)csc2CCCSC(=S)N(C)O)cc1F |
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| InChI | InChI=1S/C22H23FN2O4S4/c1-25(26)22(30)31-11-3-4-20-21(15-7-10-19(29-2)18(23)12-15)17(13-32-20)14-5-8-16(9-6-14)33(24,27)28/h5-10,12-13,26H,3-4,11H2,1-2H3,(H2,24,27,28) |
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| InChIKey | JIJRJTYHYJXBAK-UHFFFAOYSA-N |
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| XLogP | 5.15 |
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| TPSA | 92.86 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 526.70 |
| LogP ≤ 5 | 5.15 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[3-(3-fluoro-4-methoxyphenyl)-4-(4-sulfamoylphenyl)thiophen-2-yl]propyl N-hydroxy-N-methylcarbamodithioate?
The IUPAC name of 3-[3-(3-fluoro-4-methoxyphenyl)-4-(4-sulfamoylphenyl)thiophen-2-yl]propyl N-hydroxy-N-methylcarbamodithioate (CID 22505411) is 3-[3-(3-fluoro-4-methoxyphenyl)-4-(4-sulfamoylphenyl)thiophen-2-yl]propyl N-hydroxy-N-methylcarbamodithioate.
What is the SMILES notation for 3-[3-(3-fluoro-4-methoxyphenyl)-4-(4-sulfamoylphenyl)thiophen-2-yl]propyl N-hydroxy-N-methylcarbamodithioate?
The canonical SMILES for 3-[3-(3-fluoro-4-methoxyphenyl)-4-(4-sulfamoylphenyl)thiophen-2-yl]propyl N-hydroxy-N-methylcarbamodithioate is COc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)csc2CCCSC(=S)N(C)O)cc1F.
What is the InChIKey of 3-[3-(3-fluoro-4-methoxyphenyl)-4-(4-sulfamoylphenyl)thiophen-2-yl]propyl N-hydroxy-N-methylcarbamodithioate?
The InChIKey is JIJRJTYHYJXBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O4S4/c1-25(26)22(30)31-11-3-4-20-21(15-7-10-19(29-2)18(23)12-15)17(13-32-20)14-5-8-16(9-6-14)33(24,27)28/h5-10,12-13,26H,3-4,11H2,1-2H3,(H2,24,27,28).
What are the key properties of 3-[3-(3-fluoro-4-methoxyphenyl)-4-(4-sulfamoylphenyl)thiophen-2-yl]propyl N-hydroxy-N-methylcarbamodithioate?
3-[3-(3-fluoro-4-methoxyphenyl)-4-(4-sulfamoylphenyl)thiophen-2-yl]propyl N-hydroxy-N-methylcarbamodithioate has a molecular weight of 526.70 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-fluoro-4-methoxyphenyl)-4-(4-sulfamoylphenyl)thiophen-2-yl]propyl N-hydroxy-N-methylcarbamodithioate is sourced from PubChem (CID 22505411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).