About [(E)-[[9-ethyl-6-[2-fluoro-4-[hydroxy(thiophen-2-yl)methyl]benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate
[(E)-[[9-ethyl-6-[2-fluoro-4-[hydroxy(thiophen-2-yl)methyl]benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate (PubChem CID 89084778) has the molecular formula C35H27FN2O4S
and a molecular weight of 590.68 g/mol. Its IUPAC name is [(E)-[[9-ethyl-6-[2-fluoro-4-[hydroxy(thiophen-2-yl)methyl]benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate.
Molecular Properties
| Compound Name | [(E)-[[9-ethyl-6-[2-fluoro-4-[hydroxy(thiophen-2-yl)methyl]benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate |
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| PubChem CID | 89084778 |
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| Molecular Formula | C35H27FN2O4S |
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| Molecular Weight | 590.68 g/mol |
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| Exact Mass | 590.17 |
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| IUPAC Name | [(E)-[[9-ethyl-6-[2-fluoro-4-[hydroxy(thiophen-2-yl)methyl]benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate |
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| SMILES | CCn1c2ccc(C(=O)c3ccc(C(O)c4cccs4)cc3F)cc2c2cc(/C(=N/OC(C)=O)c3ccccc3)ccc21 |
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| InChI | InChI=1S/C35H27FN2O4S/c1-3-38-30-15-12-23(33(37-42-21(2)39)22-8-5-4-6-9-22)18-27(30)28-19-24(13-16-31(28)38)34(40)26-14-11-25(20-29(26)36)35(41)32-10-7-17-43-32/h4-20,35,41H,3H2,1-2H3/b37-33+ |
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| InChIKey | VMXKPNARDQPQKS-LAWMERGMSA-N |
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| XLogP | 7.64 |
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| TPSA | 80.89 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 590.68 |
| LogP ≤ 5 | 7.64 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(E)-[[9-ethyl-6-[2-fluoro-4-[hydroxy(thiophen-2-yl)methyl]benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate?
The IUPAC name of [(E)-[[9-ethyl-6-[2-fluoro-4-[hydroxy(thiophen-2-yl)methyl]benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate (CID 89084778) is [(E)-[[9-ethyl-6-[2-fluoro-4-[hydroxy(thiophen-2-yl)methyl]benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate.
What is the SMILES notation for [(E)-[[9-ethyl-6-[2-fluoro-4-[hydroxy(thiophen-2-yl)methyl]benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate?
The canonical SMILES for [(E)-[[9-ethyl-6-[2-fluoro-4-[hydroxy(thiophen-2-yl)methyl]benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate is CCn1c2ccc(C(=O)c3ccc(C(O)c4cccs4)cc3F)cc2c2cc(/C(=N/OC(C)=O)c3ccccc3)ccc21.
What is the InChIKey of [(E)-[[9-ethyl-6-[2-fluoro-4-[hydroxy(thiophen-2-yl)methyl]benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate?
The InChIKey is VMXKPNARDQPQKS-LAWMERGMSA-N. The full InChI is InChI=1S/C35H27FN2O4S/c1-3-38-30-15-12-23(33(37-42-21(2)39)22-8-5-4-6-9-22)18-27(30)28-19-24(13-16-31(28)38)34(40)26-14-11-25(20-29(26)36)35(41)32-10-7-17-43-32/h4-20,35,41H,3H2,1-2H3/b37-33+.
What are the key properties of [(E)-[[9-ethyl-6-[2-fluoro-4-[hydroxy(thiophen-2-yl)methyl]benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate?
[(E)-[[9-ethyl-6-[2-fluoro-4-[hydroxy(thiophen-2-yl)methyl]benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate has a molecular weight of 590.68 g/mol, XLogP of 7.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[[9-ethyl-6-[2-fluoro-4-[hydroxy(thiophen-2-yl)methyl]benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate is sourced from PubChem (CID 89084778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).