4-benzylsulfanyl-6-nitro-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonitrile

C21H24N4O3SSi — CID 156744542

IUPAC4-benzylsulfanyl-6-nitro-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonitrile
SMILESC[Si](C)(C)CCOCn1c(C#N)nc2c(SCc3ccccc3)cc([N+](=O)[O-])cc21
InChIInChI=1S/C21H24N4O3SSi/c1-30(2,3)10-9-28-15-24-18-11-17(25(26)27)12-19(21(18)23-20(24)13-22)29-14-16-7-5-4-6-8-16/h4-8,11-12H,9-10,14-15H2,1-3H3
InChIKeyDQWKOIOKWQDWBM-UHFFFAOYSA-N
MW440.60 g/mol
LogP5.42
Rot. Bonds9

About 4-benzylsulfanyl-6-nitro-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonitrile

4-benzylsulfanyl-6-nitro-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonitrile (PubChem CID 156744542) has the molecular formula C21H24N4O3SSi and a molecular weight of 440.60 g/mol. Its IUPAC name is 4-benzylsulfanyl-6-nitro-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonitrile.

Molecular Properties

Compound Name4-benzylsulfanyl-6-nitro-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonitrile
PubChem CID156744542
Molecular FormulaC21H24N4O3SSi
Molecular Weight440.60 g/mol
Exact Mass440.13
IUPAC Name4-benzylsulfanyl-6-nitro-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonitrile
SMILESC[Si](C)(C)CCOCn1c(C#N)nc2c(SCc3ccccc3)cc([N+](=O)[O-])cc21
InChIInChI=1S/C21H24N4O3SSi/c1-30(2,3)10-9-28-15-24-18-11-17(25(26)27)12-19(21(18)23-20(24)13-22)29-14-16-7-5-4-6-8-16/h4-8,11-12H,9-10,14-15H2,1-3H3
InChIKeyDQWKOIOKWQDWBM-UHFFFAOYSA-N
XLogP5.42
TPSA93.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.60
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-benzylsulfanyl-6-nitro-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-6-nitro-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonitrile?
The IUPAC name of 4-benzylsulfanyl-6-nitro-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonitrile (CID 156744542) is 4-benzylsulfanyl-6-nitro-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonitrile.
What is the SMILES notation for 4-benzylsulfanyl-6-nitro-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonitrile?
The canonical SMILES for 4-benzylsulfanyl-6-nitro-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonitrile is C[Si](C)(C)CCOCn1c(C#N)nc2c(SCc3ccccc3)cc([N+](=O)[O-])cc21.
What is the InChIKey of 4-benzylsulfanyl-6-nitro-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonitrile?
The InChIKey is DQWKOIOKWQDWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3SSi/c1-30(2,3)10-9-28-15-24-18-11-17(25(26)27)12-19(21(18)23-20(24)13-22)29-14-16-7-5-4-6-8-16/h4-8,11-12H,9-10,14-15H2,1-3H3.
What are the key properties of 4-benzylsulfanyl-6-nitro-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonitrile?
4-benzylsulfanyl-6-nitro-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonitrile has a molecular weight of 440.60 g/mol, XLogP of 5.42, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-6-nitro-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonitrile is sourced from PubChem (CID 156744542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).