(2E)-2-[(2Z)-2-[(5-bromo-4-hexylthiophen-2-yl)methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

C23H19BrN2OS — CID 140737466

About (2E)-2-[(2Z)-2-[(5-bromo-4-hexylthiophen-2-yl)methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

(2E)-2-[(2Z)-2-[(5-bromo-4-hexylthiophen-2-yl)methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 140737466) has the molecular formula C23H19BrN2OS and a molecular weight of 451.39 g/mol. Its IUPAC name is (2E)-2-[(2Z)-2-[(5-bromo-4-hexylthiophen-2-yl)methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

• Compound Name: (2E)-2-[(2Z)-2-[(5-bromo-4-hexylthiophen-2-yl)methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
• PubChem CID: 140737466
• Molecular Formula: C23H19BrN2OS
• Molecular Weight: 451.39 g/mol
• Exact Mass: 450.04
• IUPAC Name: (2E)-2-[(2Z)-2-[(5-bromo-4-hexylthiophen-2-yl)methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
• SMILES: [C-]#[N+]/C(C#N)=C1C(=C/c2cc(CCCCCC)c(Br)s2)/C(=O)c2ccccc2/1
• InChI: InChI=1S/C23H19BrN2OS/c1-3-4-5-6-9-15-12-16(28-23(15)24)13-19-21(20(14-25)26-2)17-10-7-8-11-18(17)22(19)27/h7-8,10-13H,3-6,9H2,1H3/b19-13-,21-20+
• InChIKey: HZKLIKUVTLCEGC-PIYCVYLUSA-N
• XLogP: 7.07
• TPSA: 45.22 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.39
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (2E)-2-[(2Z)-2-[(5-bromo-4-hexylthiophen-2-yl)methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

The IUPAC name of (2E)-2-[(2Z)-2-[(5-bromo-4-hexylthiophen-2-yl)methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (CID 140737466) is (2E)-2-[(2Z)-2-[(5-bromo-4-hexylthiophen-2-yl)methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.

What is the SMILES notation for (2E)-2-[(2Z)-2-[(5-bromo-4-hexylthiophen-2-yl)methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

The canonical SMILES for (2E)-2-[(2Z)-2-[(5-bromo-4-hexylthiophen-2-yl)methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1C(=C/c2cc(CCCCCC)c(Br)s2)/C(=O)c2ccccc2/1.

What is the InChIKey of (2E)-2-[(2Z)-2-[(5-bromo-4-hexylthiophen-2-yl)methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

The InChIKey is HZKLIKUVTLCEGC-PIYCVYLUSA-N. The full InChI is InChI=1S/C23H19BrN2OS/c1-3-4-5-6-9-15-12-16(28-23(15)24)13-19-21(20(14-25)26-2)17-10-7-8-11-18(17)22(19)27/h7-8,10-13H,3-6,9H2,1H3/b19-13-,21-20+.

What are the key properties of (2E)-2-[(2Z)-2-[(5-bromo-4-hexylthiophen-2-yl)methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

(2E)-2-[(2Z)-2-[(5-bromo-4-hexylthiophen-2-yl)methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 451.39 g/mol, XLogP of 7.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2Z)-2-[(5-bromo-4-hexylthiophen-2-yl)methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 140737466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).