7-chloro-2-(1-chloroethyl)-1-[(4,5-dimethylthiophen-2-yl)methyl]benzimidazole

C16H16Cl2N2S — CID 65245354

IUPAC7-chloro-2-(1-chloroethyl)-1-[(4,5-dimethylthiophen-2-yl)methyl]benzimidazole
SMILESCc1cc(Cn2c(C(C)Cl)nc3cccc(Cl)c32)sc1C
InChIInChI=1S/C16H16Cl2N2S/c1-9-7-12(21-11(9)3)8-20-15-13(18)5-4-6-14(15)19-16(20)10(2)17/h4-7,10H,8H2,1-3H3
InChIKeyOIASJAITQWXOLN-UHFFFAOYSA-N
MW339.29 g/mol
LogP5.72
Rot. Bonds3

About 7-chloro-2-(1-chloroethyl)-1-[(4,5-dimethylthiophen-2-yl)methyl]benzimidazole

7-chloro-2-(1-chloroethyl)-1-[(4,5-dimethylthiophen-2-yl)methyl]benzimidazole (PubChem CID 65245354) has the molecular formula C16H16Cl2N2S and a molecular weight of 339.29 g/mol. Its IUPAC name is 7-chloro-2-(1-chloroethyl)-1-[(4,5-dimethylthiophen-2-yl)methyl]benzimidazole.

Molecular Properties

Compound Name7-chloro-2-(1-chloroethyl)-1-[(4,5-dimethylthiophen-2-yl)methyl]benzimidazole
PubChem CID65245354
Molecular FormulaC16H16Cl2N2S
Molecular Weight339.29 g/mol
Exact Mass338.04
IUPAC Name7-chloro-2-(1-chloroethyl)-1-[(4,5-dimethylthiophen-2-yl)methyl]benzimidazole
SMILESCc1cc(Cn2c(C(C)Cl)nc3cccc(Cl)c32)sc1C
InChIInChI=1S/C16H16Cl2N2S/c1-9-7-12(21-11(9)3)8-20-15-13(18)5-4-6-14(15)19-16(20)10(2)17/h4-7,10H,8H2,1-3H3
InChIKeyOIASJAITQWXOLN-UHFFFAOYSA-N
XLogP5.72
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.29
LogP ≤ 55.72
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

2-(1-chloroethyl)-3-[(4,5-dimethylthiophen-2-yl)methyl]imidazo[4,5-b]pyridine
CID 79294618
7-chloro-2-[(1S)-1-chloroethyl]-1-ethylbenzimidazole
CID 93303287
7-chloro-2-(1-chloroethyl)-1-(2,2-dimethylpropyl)benzimidazole
CID 63544860
7-chloro-2-(1-chloroethyl)-1-(2-methylbutyl)benzimidazole
CID 55221624
2-(1-chloroethyl)-1-[(3-chlorophenyl)methyl]-7-methylbenzimidazole
CID 115553407
7-chloro-2-(1-chloroethyl)-1-(2-thiophen-2-ylethyl)benzimidazole
CID 43666587
7-chloro-2-(1-chloroethyl)-1-pentylbenzimidazole
CID 43666215
7-chloro-2-(1-chloroethyl)-1-(2,2-dimethylbutyl)benzimidazole
CID 103463020
3-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 43666503
4-[2-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]morpholine
CID 43666388
2-[2-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]-4-methyl-1,3-thiazole
CID 63239967
7-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylpropyl)benzimidazole
CID 63959987

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(1-chloroethyl)-1-[(4,5-dimethylthiophen-2-yl)methyl]benzimidazole?
The IUPAC name of 7-chloro-2-(1-chloroethyl)-1-[(4,5-dimethylthiophen-2-yl)methyl]benzimidazole (CID 65245354) is 7-chloro-2-(1-chloroethyl)-1-[(4,5-dimethylthiophen-2-yl)methyl]benzimidazole.
What is the SMILES notation for 7-chloro-2-(1-chloroethyl)-1-[(4,5-dimethylthiophen-2-yl)methyl]benzimidazole?
The canonical SMILES for 7-chloro-2-(1-chloroethyl)-1-[(4,5-dimethylthiophen-2-yl)methyl]benzimidazole is Cc1cc(Cn2c(C(C)Cl)nc3cccc(Cl)c32)sc1C.
What is the InChIKey of 7-chloro-2-(1-chloroethyl)-1-[(4,5-dimethylthiophen-2-yl)methyl]benzimidazole?
The InChIKey is OIASJAITQWXOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2S/c1-9-7-12(21-11(9)3)8-20-15-13(18)5-4-6-14(15)19-16(20)10(2)17/h4-7,10H,8H2,1-3H3.
What are the key properties of 7-chloro-2-(1-chloroethyl)-1-[(4,5-dimethylthiophen-2-yl)methyl]benzimidazole?
7-chloro-2-(1-chloroethyl)-1-[(4,5-dimethylthiophen-2-yl)methyl]benzimidazole has a molecular weight of 339.29 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(1-chloroethyl)-1-[(4,5-dimethylthiophen-2-yl)methyl]benzimidazole is sourced from PubChem (CID 65245354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).