About 2-[[5-(1-benzothiophen-2-yl)-1-phenylfuro[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
2-[[5-(1-benzothiophen-2-yl)-1-phenylfuro[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 168735411) has the molecular formula C33H18N2O3S
and a molecular weight of 522.59 g/mol. Its IUPAC name is 2-[[5-(1-benzothiophen-2-yl)-1-phenylfuro[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.
Molecular Properties
| Compound Name | 2-[[5-(1-benzothiophen-2-yl)-1-phenylfuro[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione |
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| PubChem CID | 168735411 |
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| Molecular Formula | C33H18N2O3S |
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| Molecular Weight | 522.59 g/mol |
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| Exact Mass | 522.10 |
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| IUPAC Name | 2-[[5-(1-benzothiophen-2-yl)-1-phenylfuro[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione |
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| SMILES | O=C1C(=Cc2nc3oc(-c4cc5ccccc5s4)cc3n2-c2ccccc2)C(=O)c2cc3ccccc3cc21 |
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| InChI | InChI=1S/C33H18N2O3S/c36-31-23-14-19-8-4-5-9-20(19)15-24(23)32(37)25(31)17-30-34-33-26(35(30)22-11-2-1-3-12-22)18-27(38-33)29-16-21-10-6-7-13-28(21)39-29/h1-18H |
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| InChIKey | MJKBAGGNOYQUAR-UHFFFAOYSA-N |
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| XLogP | 8.12 |
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| TPSA | 65.10 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 3 |
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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 | 522.59 |
| LogP ≤ 5 | 8.12 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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-(1-benzothiophen-2-yl)-1-phenylfuro[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[[5-(1-benzothiophen-2-yl)-1-phenylfuro[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 168735411) is 2-[[5-(1-benzothiophen-2-yl)-1-phenylfuro[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[[5-(1-benzothiophen-2-yl)-1-phenylfuro[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[[5-(1-benzothiophen-2-yl)-1-phenylfuro[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is O=C1C(=Cc2nc3oc(-c4cc5ccccc5s4)cc3n2-c2ccccc2)C(=O)c2cc3ccccc3cc21.
What is the InChIKey of 2-[[5-(1-benzothiophen-2-yl)-1-phenylfuro[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is MJKBAGGNOYQUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H18N2O3S/c36-31-23-14-19-8-4-5-9-20(19)15-24(23)32(37)25(31)17-30-34-33-26(35(30)22-11-2-1-3-12-22)18-27(38-33)29-16-21-10-6-7-13-28(21)39-29/h1-18H.
What are the key properties of 2-[[5-(1-benzothiophen-2-yl)-1-phenylfuro[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[[5-(1-benzothiophen-2-yl)-1-phenylfuro[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 522.59 g/mol, XLogP of 8.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1-benzothiophen-2-yl)-1-phenylfuro[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 168735411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).