About [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 3-methoxy-4-(4-methylphenyl)sulfonyloxybenzenesulfonate
[(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 3-methoxy-4-(4-methylphenyl)sulfonyloxybenzenesulfonate (PubChem CID 22352916) has the molecular formula C27H22N2O7S3
and a molecular weight of 582.68 g/mol. Its IUPAC name is [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 3-methoxy-4-(4-methylphenyl)sulfonyloxybenzenesulfonate.
Molecular Properties
| Compound Name | [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 3-methoxy-4-(4-methylphenyl)sulfonyloxybenzenesulfonate |
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| PubChem CID | 22352916 |
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| Molecular Formula | C27H22N2O7S3 |
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| Molecular Weight | 582.68 g/mol |
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| Exact Mass | 582.06 |
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| IUPAC Name | [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 3-methoxy-4-(4-methylphenyl)sulfonyloxybenzenesulfonate |
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| SMILES | COc1cc(S(=O)(=O)O/N=C2\C=C/C(=C(\C#N)c3ccccc3C)S2)ccc1OS(=O)(=O)c1ccc(C)cc1 |
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| InChI | InChI=1S/C27H22N2O7S3/c1-18-8-10-20(11-9-18)38(30,31)35-24-13-12-21(16-25(24)34-3)39(32,33)36-29-27-15-14-26(37-27)23(17-28)22-7-5-4-6-19(22)2/h4-16H,1-3H3/b26-23-,29-27+ |
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| InChIKey | MLAZDENOHPPDMD-NSFBTUERSA-N |
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| XLogP | 5.34 |
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| TPSA | 132.12 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 582.68 |
| LogP ≤ 5 | 5.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
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] 3-methoxy-4-(4-methylphenyl)sulfonyloxybenzenesulfonate?
The IUPAC name of [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 3-methoxy-4-(4-methylphenyl)sulfonyloxybenzenesulfonate (CID 22352916) is [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 3-methoxy-4-(4-methylphenyl)sulfonyloxybenzenesulfonate.
What is the SMILES notation for [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 3-methoxy-4-(4-methylphenyl)sulfonyloxybenzenesulfonate?
The canonical SMILES for [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 3-methoxy-4-(4-methylphenyl)sulfonyloxybenzenesulfonate is COc1cc(S(=O)(=O)O/N=C2\C=C/C(=C(\C#N)c3ccccc3C)S2)ccc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 3-methoxy-4-(4-methylphenyl)sulfonyloxybenzenesulfonate?
The InChIKey is MLAZDENOHPPDMD-NSFBTUERSA-N. The full InChI is InChI=1S/C27H22N2O7S3/c1-18-8-10-20(11-9-18)38(30,31)35-24-13-12-21(16-25(24)34-3)39(32,33)36-29-27-15-14-26(37-27)23(17-28)22-7-5-4-6-19(22)2/h4-16H,1-3H3/b26-23-,29-27+.
What are the key properties of [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 3-methoxy-4-(4-methylphenyl)sulfonyloxybenzenesulfonate?
[(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 3-methoxy-4-(4-methylphenyl)sulfonyloxybenzenesulfonate has a molecular weight of 582.68 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 3-methoxy-4-(4-methylphenyl)sulfonyloxybenzenesulfonate is sourced from PubChem (CID 22352916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).