1-(2-methylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonitrile

C17H17N3S — CID 65040473

IUPAC1-(2-methylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonitrile
SMILESCC(C)Cn1c(Cc2cccs2)nc2cc(C#N)ccc21
InChIInChI=1S/C17H17N3S/c1-12(2)11-20-16-6-5-13(10-18)8-15(16)19-17(20)9-14-4-3-7-21-14/h3-8,12H,9,11H2,1-2H3
InChIKeyVVWUQUZXYPMQNR-UHFFFAOYSA-N
MW295.41 g/mol
LogP4.22
Rot. Bonds4

About 1-(2-methylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonitrile

1-(2-methylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonitrile (PubChem CID 65040473) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is 1-(2-methylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name1-(2-methylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonitrile
PubChem CID65040473
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Name1-(2-methylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonitrile
SMILESCC(C)Cn1c(Cc2cccs2)nc2cc(C#N)ccc21
InChIInChI=1S/C17H17N3S/c1-12(2)11-20-16-6-5-13(10-18)8-15(16)19-17(20)9-14-4-3-7-21-14/h3-8,12H,9,11H2,1-2H3
InChIKeyVVWUQUZXYPMQNR-UHFFFAOYSA-N
XLogP4.22
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(2-methylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-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 1-(2-methylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonitrile?
The IUPAC name of 1-(2-methylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonitrile (CID 65040473) is 1-(2-methylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 1-(2-methylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 1-(2-methylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonitrile is CC(C)Cn1c(Cc2cccs2)nc2cc(C#N)ccc21.
What is the InChIKey of 1-(2-methylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonitrile?
The InChIKey is VVWUQUZXYPMQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S/c1-12(2)11-20-16-6-5-13(10-18)8-15(16)19-17(20)9-14-4-3-7-21-14/h3-8,12H,9,11H2,1-2H3.
What are the key properties of 1-(2-methylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonitrile?
1-(2-methylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonitrile has a molecular weight of 295.41 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 65040473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).