[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate

C25H15ClN4O3S — CID 2400006

About [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate

[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate (PubChem CID 2400006) has the molecular formula C25H15ClN4O3S and a molecular weight of 486.94 g/mol. Its IUPAC name is [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
• PubChem CID: 2400006
• Molecular Formula: C25H15ClN4O3S
• Molecular Weight: 486.94 g/mol
• Exact Mass: 486.06
• IUPAC Name: [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
• SMILES: N#CC(=C(O)COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C25H15ClN4O3S/c26-23-10-9-22(34-23)20-11-15(14-5-1-2-6-17(14)28-20)25(32)33-13-21(31)16(12-27)24-29-18-7-3-4-8-19(18)30-24/h1-11,31H,13H2,(H,29,30)
• InChIKey: VJYSPWJPNKTQTL-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 111.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.94
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate?

The IUPAC name of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate (CID 2400006) is [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate.

What is the SMILES notation for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate?

The canonical SMILES for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate is N#CC(=C(O)COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)c1nc2ccccc2[nH]1.

What is the InChIKey of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate?

The InChIKey is VJYSPWJPNKTQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClN4O3S/c26-23-10-9-22(34-23)20-11-15(14-5-1-2-6-17(14)28-20)25(32)33-13-21(31)16(12-27)24-29-18-7-3-4-8-19(18)30-24/h1-11,31H,13H2,(H,29,30).

What are the key properties of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate?

[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate has a molecular weight of 486.94 g/mol, XLogP of 6.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate is sourced from PubChem (CID 2400006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).