2-[2-(1-benzothiophen-5-yl)-1H-imidazol-5-yl]-6-isocyano-1-(2-methoxyethyl)benzimidazole

C22H17N5OS — CID 123399119

IUPAC2-[2-(1-benzothiophen-5-yl)-1H-imidazol-5-yl]-6-isocyano-1-(2-methoxyethyl)benzimidazole
SMILES[C-]#[N+]c1ccc2nc(-c3cnc(-c4ccc5sccc5c4)[nH]3)n(CCOC)c2c1
InChIInChI=1S/C22H17N5OS/c1-23-16-4-5-17-19(12-16)27(8-9-28-2)22(26-17)18-13-24-21(25-18)15-3-6-20-14(11-15)7-10-29-20/h3-7,10-13H,8-9H2,2H3,(H,24,25)
InChIKeyQLQRXNHDDWBNMX-UHFFFAOYSA-N
MW399.48 g/mol
LogP5.51
Rot. Bonds5

About 2-[2-(1-benzothiophen-5-yl)-1H-imidazol-5-yl]-6-isocyano-1-(2-methoxyethyl)benzimidazole

2-[2-(1-benzothiophen-5-yl)-1H-imidazol-5-yl]-6-isocyano-1-(2-methoxyethyl)benzimidazole (PubChem CID 123399119) has the molecular formula C22H17N5OS and a molecular weight of 399.48 g/mol. Its IUPAC name is 2-[2-(1-benzothiophen-5-yl)-1H-imidazol-5-yl]-6-isocyano-1-(2-methoxyethyl)benzimidazole.

Molecular Properties

Compound Name2-[2-(1-benzothiophen-5-yl)-1H-imidazol-5-yl]-6-isocyano-1-(2-methoxyethyl)benzimidazole
PubChem CID123399119
Molecular FormulaC22H17N5OS
Molecular Weight399.48 g/mol
Exact Mass399.12
IUPAC Name2-[2-(1-benzothiophen-5-yl)-1H-imidazol-5-yl]-6-isocyano-1-(2-methoxyethyl)benzimidazole
SMILES[C-]#[N+]c1ccc2nc(-c3cnc(-c4ccc5sccc5c4)[nH]3)n(CCOC)c2c1
InChIInChI=1S/C22H17N5OS/c1-23-16-4-5-17-19(12-16)27(8-9-28-2)22(26-17)18-13-24-21(25-18)15-3-6-20-14(11-15)7-10-29-20/h3-7,10-13H,8-9H2,2H3,(H,24,25)
InChIKeyQLQRXNHDDWBNMX-UHFFFAOYSA-N
XLogP5.51
TPSA60.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.48
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzothiophen-5-yl)-1H-imidazol-5-yl]-6-isocyano-1-(2-methoxyethyl)benzimidazole?
The IUPAC name of 2-[2-(1-benzothiophen-5-yl)-1H-imidazol-5-yl]-6-isocyano-1-(2-methoxyethyl)benzimidazole (CID 123399119) is 2-[2-(1-benzothiophen-5-yl)-1H-imidazol-5-yl]-6-isocyano-1-(2-methoxyethyl)benzimidazole.
What is the SMILES notation for 2-[2-(1-benzothiophen-5-yl)-1H-imidazol-5-yl]-6-isocyano-1-(2-methoxyethyl)benzimidazole?
The canonical SMILES for 2-[2-(1-benzothiophen-5-yl)-1H-imidazol-5-yl]-6-isocyano-1-(2-methoxyethyl)benzimidazole is [C-]#[N+]c1ccc2nc(-c3cnc(-c4ccc5sccc5c4)[nH]3)n(CCOC)c2c1.
What is the InChIKey of 2-[2-(1-benzothiophen-5-yl)-1H-imidazol-5-yl]-6-isocyano-1-(2-methoxyethyl)benzimidazole?
The InChIKey is QLQRXNHDDWBNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5OS/c1-23-16-4-5-17-19(12-16)27(8-9-28-2)22(26-17)18-13-24-21(25-18)15-3-6-20-14(11-15)7-10-29-20/h3-7,10-13H,8-9H2,2H3,(H,24,25).
What are the key properties of 2-[2-(1-benzothiophen-5-yl)-1H-imidazol-5-yl]-6-isocyano-1-(2-methoxyethyl)benzimidazole?
2-[2-(1-benzothiophen-5-yl)-1H-imidazol-5-yl]-6-isocyano-1-(2-methoxyethyl)benzimidazole has a molecular weight of 399.48 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzothiophen-5-yl)-1H-imidazol-5-yl]-6-isocyano-1-(2-methoxyethyl)benzimidazole is sourced from PubChem (CID 123399119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).