(2Z)-2-isocyano-2-[(2Z)-2-[[5-(4-isocyanophenyl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-3-oxoinden-1-ylidene]acetonitrile

C31H15N5OS — CID 168735635

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
• PubChem CID: 168735635
• Molecular Formula: C31H15N5OS
• Molecular Weight: 505.56 g/mol
• Exact Mass: 505.10
• 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
• SMILES: [C-]#[N+]/C(C#N)=C1C(=C\c2nc3sc(-c4ccc([N+]#[C-])cc4)cc3n2-c2ccccc2)\C(=O)c2ccccc2\1
• 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-
• InChIKey: KVLYPSCUMYAXEQ-DMYLFRKQSA-N
• XLogP: 7.74
• TPSA: 67.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
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'}

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).