About (2E)-6-fluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
(2E)-6-fluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 129181526) has the molecular formula C34H20FNO2S
and a molecular weight of 525.60 g/mol. Its IUPAC name is (2E)-6-fluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.
Molecular Properties
| Compound Name | (2E)-6-fluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione |
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| PubChem CID | 129181526 |
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| Molecular Formula | C34H20FNO2S |
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| Molecular Weight | 525.60 g/mol |
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| Exact Mass | 525.12 |
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| IUPAC Name | (2E)-6-fluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione |
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| SMILES | O=C1/C(=C\c2ccc(N(c3ccccc3)c3cccc4ccccc34)s2)C(=O)c2cc3cc(F)ccc3cc21 |
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| InChI | InChI=1S/C34H20FNO2S/c35-24-14-13-22-18-28-29(19-23(22)17-24)34(38)30(33(28)37)20-26-15-16-32(39-26)36(25-9-2-1-3-10-25)31-12-6-8-21-7-4-5-11-27(21)31/h1-20H/b30-20+ |
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| InChIKey | OFZUYJDRRSUHEU-TWKHWXDSSA-N |
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| XLogP | 9.13 |
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| TPSA | 37.38 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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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 | 525.60 |
| LogP ≤ 5 | 9.13 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2E)-6-fluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of (2E)-6-fluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 129181526) is (2E)-6-fluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for (2E)-6-fluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for (2E)-6-fluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is O=C1/C(=C\c2ccc(N(c3ccccc3)c3cccc4ccccc34)s2)C(=O)c2cc3cc(F)ccc3cc21.
What is the InChIKey of (2E)-6-fluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is OFZUYJDRRSUHEU-TWKHWXDSSA-N. The full InChI is InChI=1S/C34H20FNO2S/c35-24-14-13-22-18-28-29(19-23(22)17-24)34(38)30(33(28)37)20-26-15-16-32(39-26)36(25-9-2-1-3-10-25)31-12-6-8-21-7-4-5-11-27(21)31/h1-20H/b30-20+.
What are the key properties of (2E)-6-fluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
(2E)-6-fluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 525.60 g/mol, XLogP of 9.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-fluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 129181526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).