6-chloro-2-(chloromethyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzimidazole

C16H14Cl2N2S — CID 115471476

IUPAC6-chloro-2-(chloromethyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzimidazole
SMILESClCc1nc2ccc(Cl)cc2n1C1CCCc2sccc21
InChIInChI=1S/C16H14Cl2N2S/c17-9-16-19-12-5-4-10(18)8-14(12)20(16)13-2-1-3-15-11(13)6-7-21-15/h4-8,13H,1-3,9H2
InChIKeyFLFPCWUDVOCTMD-UHFFFAOYSA-N
MW337.28 g/mol
LogP5.42
Rot. Bonds2

About 6-chloro-2-(chloromethyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzimidazole

6-chloro-2-(chloromethyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzimidazole (PubChem CID 115471476) has the molecular formula C16H14Cl2N2S and a molecular weight of 337.28 g/mol. Its IUPAC name is 6-chloro-2-(chloromethyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzimidazole.

Molecular Properties

Compound Name6-chloro-2-(chloromethyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzimidazole
PubChem CID115471476
Molecular FormulaC16H14Cl2N2S
Molecular Weight337.28 g/mol
Exact Mass336.03
IUPAC Name6-chloro-2-(chloromethyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzimidazole
SMILESClCc1nc2ccc(Cl)cc2n1C1CCCc2sccc21
InChIInChI=1S/C16H14Cl2N2S/c17-9-16-19-12-5-4-10(18)8-14(12)20(16)13-2-1-3-15-11(13)6-7-21-15/h4-8,13H,1-3,9H2
InChIKeyFLFPCWUDVOCTMD-UHFFFAOYSA-N
XLogP5.42
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.28
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-2-(chloromethyl)-1-cyclopentylbenzimidazole
CID 115470830
5-(chloromethyl)-1,3-dimethyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)imidazo[4,5-d]pyrazole
CID 79276136
6-chloro-2-(chloromethyl)-1-(3-methylcyclopentyl)benzimidazole
CID 114548595
5-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-1-methylpiperidin-2-one
CID 115471621
6-chloro-2-(chloromethyl)-1-(1,2-dimethylpiperidin-4-yl)benzimidazole
CID 115471775
2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzimidazol-5-amine
CID 62842817
6-chloro-2-(chloromethyl)-1-(2,6-dimethylpiperidin-1-yl)benzimidazole
CID 83017525
4-(6-chloro-1-ethylbenzimidazol-2-yl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CID 115472705
2-[[6-chloro-2-(chloromethyl)benzimidazol-1-yl]methyl]-1,3-thiazole
CID 115471283
5-chloro-2-(chloromethyl)-1-(2-methylcyclopentyl)benzimidazole
CID 55172239
2-(chloromethyl)-1-cyclopentyl-6-fluorobenzimidazole
CID 62377893
2-(chloromethyl)-1-cyclobutyl-6-fluorobenzimidazole
CID 62414806

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(chloromethyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzimidazole?
The IUPAC name of 6-chloro-2-(chloromethyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzimidazole (CID 115471476) is 6-chloro-2-(chloromethyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzimidazole.
What is the SMILES notation for 6-chloro-2-(chloromethyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzimidazole?
The canonical SMILES for 6-chloro-2-(chloromethyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzimidazole is ClCc1nc2ccc(Cl)cc2n1C1CCCc2sccc21.
What is the InChIKey of 6-chloro-2-(chloromethyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzimidazole?
The InChIKey is FLFPCWUDVOCTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2S/c17-9-16-19-12-5-4-10(18)8-14(12)20(16)13-2-1-3-15-11(13)6-7-21-15/h4-8,13H,1-3,9H2.
What are the key properties of 6-chloro-2-(chloromethyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzimidazole?
6-chloro-2-(chloromethyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzimidazole has a molecular weight of 337.28 g/mol, XLogP of 5.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(chloromethyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzimidazole is sourced from PubChem (CID 115471476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).