About 2-[[5-(3-chloro-N-(4-methylnaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
2-[[5-(3-chloro-N-(4-methylnaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 126637131) has the molecular formula C35H22ClNO2S
and a molecular weight of 556.09 g/mol. Its IUPAC name is 2-[[5-(3-chloro-N-(4-methylnaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.
Molecular Properties
| Compound Name | 2-[[5-(3-chloro-N-(4-methylnaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione |
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| PubChem CID | 126637131 |
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| Molecular Formula | C35H22ClNO2S |
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| Molecular Weight | 556.09 g/mol |
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| Exact Mass | 555.11 |
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| IUPAC Name | 2-[[5-(3-chloro-N-(4-methylnaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione |
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| SMILES | Cc1ccc(N(c2cccc(Cl)c2)c2ccc(C=C3C(=O)c4cc5ccccc5cc4C3=O)s2)c2ccccc12 |
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| InChI | InChI=1S/C35H22ClNO2S/c1-21-13-15-32(28-12-5-4-11-27(21)28)37(25-10-6-9-24(36)19-25)33-16-14-26(40-33)20-31-34(38)29-17-22-7-2-3-8-23(22)18-30(29)35(31)39/h2-20H,1H3 |
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| InChIKey | GZWDDMQQJSJZKM-UHFFFAOYSA-N |
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| XLogP | 9.95 |
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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 | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 556.09 |
| LogP ≤ 5 | 9.95 |
| 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 2-[[5-(3-chloro-N-(4-methylnaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[[5-(3-chloro-N-(4-methylnaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 126637131) is 2-[[5-(3-chloro-N-(4-methylnaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[[5-(3-chloro-N-(4-methylnaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[[5-(3-chloro-N-(4-methylnaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is Cc1ccc(N(c2cccc(Cl)c2)c2ccc(C=C3C(=O)c4cc5ccccc5cc4C3=O)s2)c2ccccc12.
What is the InChIKey of 2-[[5-(3-chloro-N-(4-methylnaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is GZWDDMQQJSJZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22ClNO2S/c1-21-13-15-32(28-12-5-4-11-27(21)28)37(25-10-6-9-24(36)19-25)33-16-14-26(40-33)20-31-34(38)29-17-22-7-2-3-8-23(22)18-30(29)35(31)39/h2-20H,1H3.
What are the key properties of 2-[[5-(3-chloro-N-(4-methylnaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[[5-(3-chloro-N-(4-methylnaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 556.09 g/mol, XLogP of 9.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chloro-N-(4-methylnaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 126637131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).