2-(chloromethyl)-3-(1-thiophen-3-ylpropan-2-yl)benzimidazole-5-carbonitrile

C16H14ClN3S — CID 104715554

IUPAC2-(chloromethyl)-3-(1-thiophen-3-ylpropan-2-yl)benzimidazole-5-carbonitrile
SMILESCC(Cc1ccsc1)n1c(CCl)nc2ccc(C#N)cc21
InChIInChI=1S/C16H14ClN3S/c1-11(6-13-4-5-21-10-13)20-15-7-12(9-18)2-3-14(15)19-16(20)8-17/h2-5,7,10-11H,6,8H2,1H3
InChIKeyXWSDWDPNJCFBQB-UHFFFAOYSA-N
MW315.83 g/mol
LogP4.51
Rot. Bonds4

About 2-(chloromethyl)-3-(1-thiophen-3-ylpropan-2-yl)benzimidazole-5-carbonitrile

2-(chloromethyl)-3-(1-thiophen-3-ylpropan-2-yl)benzimidazole-5-carbonitrile (PubChem CID 104715554) has the molecular formula C16H14ClN3S and a molecular weight of 315.83 g/mol. Its IUPAC name is 2-(chloromethyl)-3-(1-thiophen-3-ylpropan-2-yl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(chloromethyl)-3-(1-thiophen-3-ylpropan-2-yl)benzimidazole-5-carbonitrile
PubChem CID104715554
Molecular FormulaC16H14ClN3S
Molecular Weight315.83 g/mol
Exact Mass315.06
IUPAC Name2-(chloromethyl)-3-(1-thiophen-3-ylpropan-2-yl)benzimidazole-5-carbonitrile
SMILESCC(Cc1ccsc1)n1c(CCl)nc2ccc(C#N)cc21
InChIInChI=1S/C16H14ClN3S/c1-11(6-13-4-5-21-10-13)20-15-7-12(9-18)2-3-14(15)19-16(20)8-17/h2-5,7,10-11H,6,8H2,1H3
InChIKeyXWSDWDPNJCFBQB-UHFFFAOYSA-N
XLogP4.51
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 54.51
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-(chloromethyl)-6-fluoro-1-(1-thiophen-3-ylpropan-2-yl)benzimidazole
CID 62377554
2-(chloromethyl)-3-heptan-2-ylbenzimidazole-5-carbonitrile
CID 104715530
2-(chloromethyl)-3-(1-thiophen-3-ylpropan-2-yl)imidazo[4,5-b]pyridine
CID 79294519
2-(chloromethyl)-3-(1-imidazol-1-ylpropan-2-yl)benzimidazole-5-carbonitrile
CID 104715567
2-(chloromethyl)-4-fluoro-1-(1-thiophen-3-ylpropan-2-yl)benzimidazole
CID 61477649
2-(2-chloroethyl)-5-fluoro-1-(1-thiophen-3-ylpropan-2-yl)benzimidazole
CID 61477574
1-(2-methylpropyl)-2-(thiophen-3-ylmethyl)benzimidazole-5-carbonitrile
CID 65040709
5-chloro-1-(1-thiophen-3-ylpropan-2-yl)benzimidazol-2-amine
CID 61474502
2-(4-aminobutyl)-3-propan-2-ylbenzimidazole-5-carbonitrile
CID 23155537
2-(chloromethyl)-3-[(4-fluorophenyl)methyl]benzimidazole-5-carbonitrile
CID 104715292
2-(chloromethyl)-3-[2-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carbonitrile
CID 104715767
2-(chloromethyl)-3-(2-methoxyphenyl)benzimidazole-5-carbonitrile
CID 104715332

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3-(1-thiophen-3-ylpropan-2-yl)benzimidazole-5-carbonitrile?
The IUPAC name of 2-(chloromethyl)-3-(1-thiophen-3-ylpropan-2-yl)benzimidazole-5-carbonitrile (CID 104715554) is 2-(chloromethyl)-3-(1-thiophen-3-ylpropan-2-yl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(chloromethyl)-3-(1-thiophen-3-ylpropan-2-yl)benzimidazole-5-carbonitrile?
The canonical SMILES for 2-(chloromethyl)-3-(1-thiophen-3-ylpropan-2-yl)benzimidazole-5-carbonitrile is CC(Cc1ccsc1)n1c(CCl)nc2ccc(C#N)cc21.
What is the InChIKey of 2-(chloromethyl)-3-(1-thiophen-3-ylpropan-2-yl)benzimidazole-5-carbonitrile?
The InChIKey is XWSDWDPNJCFBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3S/c1-11(6-13-4-5-21-10-13)20-15-7-12(9-18)2-3-14(15)19-16(20)8-17/h2-5,7,10-11H,6,8H2,1H3.
What are the key properties of 2-(chloromethyl)-3-(1-thiophen-3-ylpropan-2-yl)benzimidazole-5-carbonitrile?
2-(chloromethyl)-3-(1-thiophen-3-ylpropan-2-yl)benzimidazole-5-carbonitrile has a molecular weight of 315.83 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-(1-thiophen-3-ylpropan-2-yl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 104715554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).