About [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate
[(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate (PubChem CID 22352918) has the molecular formula C30H22N2O6S3
and a molecular weight of 602.72 g/mol. Its IUPAC name is [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate.
Molecular Properties
| Compound Name | [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate |
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| PubChem CID | 22352918 |
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| Molecular Formula | C30H22N2O6S3 |
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| Molecular Weight | 602.72 g/mol |
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| Exact Mass | 602.06 |
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| IUPAC Name | [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate |
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| SMILES | Cc1ccc(S(=O)(=O)Oc2ccc3cc(S(=O)(=O)O/N=C4\C=C/C(=C(\C#N)c5ccccc5C)S4)ccc3c2)cc1 |
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| InChI | InChI=1S/C30H22N2O6S3/c1-20-7-12-25(13-8-20)40(33,34)37-24-11-9-23-18-26(14-10-22(23)17-24)41(35,36)38-32-30-16-15-29(39-30)28(19-31)27-6-4-3-5-21(27)2/h3-18H,1-2H3/b29-28-,32-30+ |
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| InChIKey | FXBZYYWUTXRWMZ-SKCDDVIZSA-N |
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| XLogP | 6.48 |
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| TPSA | 122.89 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 602.72 |
| LogP ≤ 5 | 6.48 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate?
The IUPAC name of [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate (CID 22352918) is [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate.
What is the SMILES notation for [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate?
The canonical SMILES for [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate is Cc1ccc(S(=O)(=O)Oc2ccc3cc(S(=O)(=O)O/N=C4\C=C/C(=C(\C#N)c5ccccc5C)S4)ccc3c2)cc1.
What is the InChIKey of [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate?
The InChIKey is FXBZYYWUTXRWMZ-SKCDDVIZSA-N. The full InChI is InChI=1S/C30H22N2O6S3/c1-20-7-12-25(13-8-20)40(33,34)37-24-11-9-23-18-26(14-10-22(23)17-24)41(35,36)38-32-30-16-15-29(39-30)28(19-31)27-6-4-3-5-21(27)2/h3-18H,1-2H3/b29-28-,32-30+.
What are the key properties of [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate?
[(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate has a molecular weight of 602.72 g/mol, XLogP of 6.48, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate is sourced from PubChem (CID 22352918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).