2-(1-chloroethyl)-3-(1-thiophen-2-ylethyl)benzimidazole-5-carbonitrile

C16H14ClN3S — CID 104715446

IUPAC2-(1-chloroethyl)-3-(1-thiophen-2-ylethyl)benzimidazole-5-carbonitrile
SMILESCC(Cl)c1nc2ccc(C#N)cc2n1C(C)c1cccs1
InChIInChI=1S/C16H14ClN3S/c1-10(17)16-19-13-6-5-12(9-18)8-14(13)20(16)11(2)15-4-3-7-21-15/h3-8,10-11H,1-2H3
InChIKeyPCOOOPZVIFFDPN-UHFFFAOYSA-N
MW315.83 g/mol
LogP4.88
Rot. Bonds3

About 2-(1-chloroethyl)-3-(1-thiophen-2-ylethyl)benzimidazole-5-carbonitrile

2-(1-chloroethyl)-3-(1-thiophen-2-ylethyl)benzimidazole-5-carbonitrile (PubChem CID 104715446) has the molecular formula C16H14ClN3S and a molecular weight of 315.83 g/mol. Its IUPAC name is 2-(1-chloroethyl)-3-(1-thiophen-2-ylethyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(1-chloroethyl)-3-(1-thiophen-2-ylethyl)benzimidazole-5-carbonitrile
PubChem CID104715446
Molecular FormulaC16H14ClN3S
Molecular Weight315.83 g/mol
Exact Mass315.06
IUPAC Name2-(1-chloroethyl)-3-(1-thiophen-2-ylethyl)benzimidazole-5-carbonitrile
SMILESCC(Cl)c1nc2ccc(C#N)cc2n1C(C)c1cccs1
InChIInChI=1S/C16H14ClN3S/c1-10(17)16-19-13-6-5-12(9-18)8-14(13)20(16)11(2)15-4-3-7-21-15/h3-8,10-11H,1-2H3
InChIKeyPCOOOPZVIFFDPN-UHFFFAOYSA-N
XLogP4.88
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-chloroethyl)-6-fluoro-1-(1-thiophen-2-ylethyl)benzimidazole
CID 62375834
2-(1-chloroethyl)-3-(1-methoxypentan-2-yl)benzimidazole-5-carbonitrile
CID 104715809
2-(1-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile
CID 104715265
3-butyl-2-(1-chloroethyl)benzimidazole-5-carbonitrile
CID 113444555
4-chloro-2-(1-chloroethyl)-1-(1-thiophen-2-ylethyl)benzimidazole
CID 104837676
2-(1-chloroethyl)-3-(2-methoxypropyl)benzimidazole-5-carbonitrile
CID 102699466
2-(1-chloroethyl)-3-(4-methylphenyl)benzimidazole-5-carbonitrile
CID 104715383
2-(1-chloroethyl)-3-(5-methylhexyl)benzimidazole-5-carbonitrile
CID 104715923
2-(1-chloroethyl)-3-(3-chlorophenyl)benzimidazole-5-carbonitrile
CID 104715320
2-(1-chloroethyl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]benzimidazole-5-carbonitrile
CID 104715583
2-(1-chloroethyl)-3-piperidin-1-ylbenzimidazole-5-carbonitrile
CID 104715949
2-(1-chloroethyl)-3-(3-methylpentan-3-yl)benzimidazole-5-carbonitrile
CID 106330378

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-3-(1-thiophen-2-ylethyl)benzimidazole-5-carbonitrile?
The IUPAC name of 2-(1-chloroethyl)-3-(1-thiophen-2-ylethyl)benzimidazole-5-carbonitrile (CID 104715446) is 2-(1-chloroethyl)-3-(1-thiophen-2-ylethyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(1-chloroethyl)-3-(1-thiophen-2-ylethyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 2-(1-chloroethyl)-3-(1-thiophen-2-ylethyl)benzimidazole-5-carbonitrile is CC(Cl)c1nc2ccc(C#N)cc2n1C(C)c1cccs1.
What is the InChIKey of 2-(1-chloroethyl)-3-(1-thiophen-2-ylethyl)benzimidazole-5-carbonitrile?
The InChIKey is PCOOOPZVIFFDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3S/c1-10(17)16-19-13-6-5-12(9-18)8-14(13)20(16)11(2)15-4-3-7-21-15/h3-8,10-11H,1-2H3.
What are the key properties of 2-(1-chloroethyl)-3-(1-thiophen-2-ylethyl)benzimidazole-5-carbonitrile?
2-(1-chloroethyl)-3-(1-thiophen-2-ylethyl)benzimidazole-5-carbonitrile has a molecular weight of 315.83 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-3-(1-thiophen-2-ylethyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 104715446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).