About 2-cyano-N-(4-fluorophenyl)-3-[8-(oxaldehydoylamino)-1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl]-3-oxopropanamide
2-cyano-N-(4-fluorophenyl)-3-[8-(oxaldehydoylamino)-1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl]-3-oxopropanamide (PubChem CID 19808368) has the molecular formula C28H18FN5O4S
and a molecular weight of 539.55 g/mol. Its IUPAC name is 2-cyano-N-(4-fluorophenyl)-3-[8-(oxaldehydoylamino)-1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl]-3-oxopropanamide.
Molecular Properties
| Compound Name | 2-cyano-N-(4-fluorophenyl)-3-[8-(oxaldehydoylamino)-1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl]-3-oxopropanamide |
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| PubChem CID | 19808368 |
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| Molecular Formula | C28H18FN5O4S |
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| Molecular Weight | 539.55 g/mol |
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| Exact Mass | 539.11 |
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| IUPAC Name | 2-cyano-N-(4-fluorophenyl)-3-[8-(oxaldehydoylamino)-1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl]-3-oxopropanamide |
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| SMILES | N#CC(C(=O)Nc1ccc(F)cc1)C(=O)c1nn(-c2ccccc2)c2c1CSc1ccc(NC(=O)C=O)cc1-2 |
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| InChI | InChI=1S/C28H18FN5O4S/c29-16-6-8-17(9-7-16)32-28(38)21(13-30)27(37)25-22-15-39-23-11-10-18(31-24(36)14-35)12-20(23)26(22)34(33-25)19-4-2-1-3-5-19/h1-12,14,21H,15H2,(H,31,36)(H,32,38) |
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| InChIKey | OCFCTWOHMILNFH-UHFFFAOYSA-N |
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| XLogP | 4.38 |
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| TPSA | 133.95 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 539.55 |
| LogP ≤ 5 | 4.38 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-cyano-N-(4-fluorophenyl)-3-[8-(oxaldehydoylamino)-1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl]-3-oxopropanamide?
The IUPAC name of 2-cyano-N-(4-fluorophenyl)-3-[8-(oxaldehydoylamino)-1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl]-3-oxopropanamide (CID 19808368) is 2-cyano-N-(4-fluorophenyl)-3-[8-(oxaldehydoylamino)-1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl]-3-oxopropanamide.
What is the SMILES notation for 2-cyano-N-(4-fluorophenyl)-3-[8-(oxaldehydoylamino)-1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl]-3-oxopropanamide?
The canonical SMILES for 2-cyano-N-(4-fluorophenyl)-3-[8-(oxaldehydoylamino)-1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl]-3-oxopropanamide is N#CC(C(=O)Nc1ccc(F)cc1)C(=O)c1nn(-c2ccccc2)c2c1CSc1ccc(NC(=O)C=O)cc1-2.
What is the InChIKey of 2-cyano-N-(4-fluorophenyl)-3-[8-(oxaldehydoylamino)-1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl]-3-oxopropanamide?
The InChIKey is OCFCTWOHMILNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18FN5O4S/c29-16-6-8-17(9-7-16)32-28(38)21(13-30)27(37)25-22-15-39-23-11-10-18(31-24(36)14-35)12-20(23)26(22)34(33-25)19-4-2-1-3-5-19/h1-12,14,21H,15H2,(H,31,36)(H,32,38).
What are the key properties of 2-cyano-N-(4-fluorophenyl)-3-[8-(oxaldehydoylamino)-1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl]-3-oxopropanamide?
2-cyano-N-(4-fluorophenyl)-3-[8-(oxaldehydoylamino)-1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl]-3-oxopropanamide has a molecular weight of 539.55 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(4-fluorophenyl)-3-[8-(oxaldehydoylamino)-1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl]-3-oxopropanamide is sourced from PubChem (CID 19808368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).