About (2Z)-2-isocyano-2-[(2Z)-2-[[5-(4-isocyanophenyl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-3-oxoinden-1-ylidene]acetonitrile
(2Z)-2-isocyano-2-[(2Z)-2-[[5-(4-isocyanophenyl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-3-oxoinden-1-ylidene]acetonitrile (PubChem CID 168735635) has the molecular formula C31H15N5OS
and a molecular weight of 505.56 g/mol. Its IUPAC name is (2Z)-2-isocyano-2-[(2Z)-2-[[5-(4-isocyanophenyl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-3-oxoinden-1-ylidene]acetonitrile.
Molecular Properties
| Compound Name | (2Z)-2-isocyano-2-[(2Z)-2-[[5-(4-isocyanophenyl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-3-oxoinden-1-ylidene]acetonitrile |
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| PubChem CID | 168735635 |
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| Molecular Formula | C31H15N5OS |
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| Molecular Weight | 505.56 g/mol |
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| Exact Mass | 505.10 |
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| IUPAC Name | (2Z)-2-isocyano-2-[(2Z)-2-[[5-(4-isocyanophenyl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-3-oxoinden-1-ylidene]acetonitrile |
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| SMILES | [C-]#[N+]/C(C#N)=C1C(=C\c2nc3sc(-c4ccc([N+]#[C-])cc4)cc3n2-c2ccccc2)\C(=O)c2ccccc2\1 |
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| InChI | InChI=1S/C31H15N5OS/c1-33-20-14-12-19(13-15-20)27-17-26-31(38-27)35-28(36(26)21-8-4-3-5-9-21)16-24-29(25(18-32)34-2)22-10-6-7-11-23(22)30(24)37/h3-17H/b24-16-,29-25- |
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| InChIKey | KVLYPSCUMYAXEQ-DMYLFRKQSA-N |
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| XLogP | 7.74 |
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| TPSA | 67.40 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 505.56 |
| LogP ≤ 5 | 7.74 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze (2Z)-2-isocyano-2-[(2Z)-2-[[5-(4-isocyanophenyl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-3-oxoinden-1-ylidene]acetonitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2Z)-2-isocyano-2-[(2Z)-2-[[5-(4-isocyanophenyl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-3-oxoinden-1-ylidene]acetonitrile?
The IUPAC name of (2Z)-2-isocyano-2-[(2Z)-2-[[5-(4-isocyanophenyl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-3-oxoinden-1-ylidene]acetonitrile (CID 168735635) is (2Z)-2-isocyano-2-[(2Z)-2-[[5-(4-isocyanophenyl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-3-oxoinden-1-ylidene]acetonitrile.
What is the SMILES notation for (2Z)-2-isocyano-2-[(2Z)-2-[[5-(4-isocyanophenyl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-3-oxoinden-1-ylidene]acetonitrile?
The canonical SMILES for (2Z)-2-isocyano-2-[(2Z)-2-[[5-(4-isocyanophenyl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-3-oxoinden-1-ylidene]acetonitrile is [C-]#[N+]/C(C#N)=C1C(=C\c2nc3sc(-c4ccc([N+]#[C-])cc4)cc3n2-c2ccccc2)\C(=O)c2ccccc2\1.
What is the InChIKey of (2Z)-2-isocyano-2-[(2Z)-2-[[5-(4-isocyanophenyl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-3-oxoinden-1-ylidene]acetonitrile?
The InChIKey is KVLYPSCUMYAXEQ-DMYLFRKQSA-N. The full InChI is InChI=1S/C31H15N5OS/c1-33-20-14-12-19(13-15-20)27-17-26-31(38-27)35-28(36(26)21-8-4-3-5-9-21)16-24-29(25(18-32)34-2)22-10-6-7-11-23(22)30(24)37/h3-17H/b24-16-,29-25-.
What are the key properties of (2Z)-2-isocyano-2-[(2Z)-2-[[5-(4-isocyanophenyl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-3-oxoinden-1-ylidene]acetonitrile?
(2Z)-2-isocyano-2-[(2Z)-2-[[5-(4-isocyanophenyl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-3-oxoinden-1-ylidene]acetonitrile has a molecular weight of 505.56 g/mol, XLogP of 7.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-isocyano-2-[(2Z)-2-[[5-(4-isocyanophenyl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-3-oxoinden-1-ylidene]acetonitrile is sourced from PubChem (CID 168735635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).