4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(5-methyl-1H-imidazol-4-yl)thiophen-2-yl]morpholine

C19H16Cl2N4OS — CID 123773119

About 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(5-methyl-1H-imidazol-4-yl)thiophen-2-yl]morpholine

4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(5-methyl-1H-imidazol-4-yl)thiophen-2-yl]morpholine (PubChem CID 123773119) has the molecular formula C19H16Cl2N4OS and a molecular weight of 419.34 g/mol. Its IUPAC name is 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(5-methyl-1H-imidazol-4-yl)thiophen-2-yl]morpholine.

Molecular Properties

• Compound Name: 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(5-methyl-1H-imidazol-4-yl)thiophen-2-yl]morpholine
• PubChem CID: 123773119
• Molecular Formula: C19H16Cl2N4OS
• Molecular Weight: 419.34 g/mol
• Exact Mass: 418.04
• IUPAC Name: 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(5-methyl-1H-imidazol-4-yl)thiophen-2-yl]morpholine
• SMILES: [C-]#[N+]c1c(N2CCOCC2)sc(-c2nc[nH]c2C)c1-c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C19H16Cl2N4OS/c1-11-16(24-10-23-11)18-15(13-4-3-12(20)9-14(13)21)17(22-2)19(27-18)25-5-7-26-8-6-25/h3-4,9-10H,5-8H2,1H3,(H,23,24)
• InChIKey: QWTGTHLKBJQBNJ-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 45.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.34
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(5-methyl-1H-imidazol-4-yl)thiophen-2-yl]morpholine?

The IUPAC name of 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(5-methyl-1H-imidazol-4-yl)thiophen-2-yl]morpholine (CID 123773119) is 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(5-methyl-1H-imidazol-4-yl)thiophen-2-yl]morpholine.

What is the SMILES notation for 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(5-methyl-1H-imidazol-4-yl)thiophen-2-yl]morpholine?

The canonical SMILES for 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(5-methyl-1H-imidazol-4-yl)thiophen-2-yl]morpholine is [C-]#[N+]c1c(N2CCOCC2)sc(-c2nc[nH]c2C)c1-c1ccc(Cl)cc1Cl.

What is the InChIKey of 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(5-methyl-1H-imidazol-4-yl)thiophen-2-yl]morpholine?

The InChIKey is QWTGTHLKBJQBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N4OS/c1-11-16(24-10-23-11)18-15(13-4-3-12(20)9-14(13)21)17(22-2)19(27-18)25-5-7-26-8-6-25/h3-4,9-10H,5-8H2,1H3,(H,23,24).

What are the key properties of 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(5-methyl-1H-imidazol-4-yl)thiophen-2-yl]morpholine?

4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(5-methyl-1H-imidazol-4-yl)thiophen-2-yl]morpholine has a molecular weight of 419.34 g/mol, XLogP of 5.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(5-methyl-1H-imidazol-4-yl)thiophen-2-yl]morpholine is sourced from PubChem (CID 123773119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).