(5Z)-1-ethyl-5-[[5-(4-isocyanophenyl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

C28H19N5O2S — CID 168735544

About (5Z)-1-ethyl-5-[[5-(4-isocyanophenyl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

(5Z)-1-ethyl-5-[[5-(4-isocyanophenyl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 168735544) has the molecular formula C28H19N5O2S and a molecular weight of 489.56 g/mol. Its IUPAC name is (5Z)-1-ethyl-5-[[5-(4-isocyanophenyl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5Z)-1-ethyl-5-[[5-(4-isocyanophenyl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 168735544
• Molecular Formula: C28H19N5O2S
• Molecular Weight: 489.56 g/mol
• Exact Mass: 489.13
• IUPAC Name: (5Z)-1-ethyl-5-[[5-(4-isocyanophenyl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
• SMILES: [C-]#[N+]c1ccc(-c2cc3c(nc(/C=C4\C(=O)N(CC)C(=O)C(C#N)=C4C)n3-c3ccccc3)s2)cc1
• InChI: InChI=1S/C28H19N5O2S/c1-4-32-27(34)21(17(2)22(16-29)28(32)35)14-25-31-26-23(33(25)20-8-6-5-7-9-20)15-24(36-26)18-10-12-19(30-3)13-11-18/h5-15H,4H2,1-2H3/b21-14-
• InChIKey: DXUVFNPENPPZHW-STZFKDTASA-N
• XLogP: 5.92
• TPSA: 83.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.56
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-ethyl-5-[[5-(4-isocyanophenyl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5Z)-1-ethyl-5-[[5-(4-isocyanophenyl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 168735544) is (5Z)-1-ethyl-5-[[5-(4-isocyanophenyl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

What is the SMILES notation for (5Z)-1-ethyl-5-[[5-(4-isocyanophenyl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The canonical SMILES for (5Z)-1-ethyl-5-[[5-(4-isocyanophenyl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is [C-]#[N+]c1ccc(-c2cc3c(nc(/C=C4\C(=O)N(CC)C(=O)C(C#N)=C4C)n3-c3ccccc3)s2)cc1.

What is the InChIKey of (5Z)-1-ethyl-5-[[5-(4-isocyanophenyl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The InChIKey is DXUVFNPENPPZHW-STZFKDTASA-N. The full InChI is InChI=1S/C28H19N5O2S/c1-4-32-27(34)21(17(2)22(16-29)28(32)35)14-25-31-26-23(33(25)20-8-6-5-7-9-20)15-24(36-26)18-10-12-19(30-3)13-11-18/h5-15H,4H2,1-2H3/b21-14-.

What are the key properties of (5Z)-1-ethyl-5-[[5-(4-isocyanophenyl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

(5Z)-1-ethyl-5-[[5-(4-isocyanophenyl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 489.56 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-1-ethyl-5-[[5-(4-isocyanophenyl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 168735544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).