1-[(3-bromothiophen-2-yl)methyl]-4-chloro-2-(2-chloroethyl)benzimidazole

C14H11BrCl2N2S — CID 104838494

IUPAC1-[(3-bromothiophen-2-yl)methyl]-4-chloro-2-(2-chloroethyl)benzimidazole
SMILESClCCc1nc2c(Cl)cccc2n1Cc1sccc1Br
InChIInChI=1S/C14H11BrCl2N2S/c15-9-5-7-20-12(9)8-19-11-3-1-2-10(17)14(11)18-13(19)4-6-16/h1-3,5,7H,4,6,8H2
InChIKeyTYPZNJTZISSVHF-UHFFFAOYSA-N
MW390.13 g/mol
LogP5.34
Rot. Bonds4

About 1-[(3-bromothiophen-2-yl)methyl]-4-chloro-2-(2-chloroethyl)benzimidazole

1-[(3-bromothiophen-2-yl)methyl]-4-chloro-2-(2-chloroethyl)benzimidazole (PubChem CID 104838494) has the molecular formula C14H11BrCl2N2S and a molecular weight of 390.13 g/mol. Its IUPAC name is 1-[(3-bromothiophen-2-yl)methyl]-4-chloro-2-(2-chloroethyl)benzimidazole.

Molecular Properties

Compound Name1-[(3-bromothiophen-2-yl)methyl]-4-chloro-2-(2-chloroethyl)benzimidazole
PubChem CID104838494
Molecular FormulaC14H11BrCl2N2S
Molecular Weight390.13 g/mol
Exact Mass387.92
IUPAC Name1-[(3-bromothiophen-2-yl)methyl]-4-chloro-2-(2-chloroethyl)benzimidazole
SMILESClCCc1nc2c(Cl)cccc2n1Cc1sccc1Br
InChIInChI=1S/C14H11BrCl2N2S/c15-9-5-7-20-12(9)8-19-11-3-1-2-10(17)14(11)18-13(19)4-6-16/h1-3,5,7H,4,6,8H2
InChIKeyTYPZNJTZISSVHF-UHFFFAOYSA-N
XLogP5.34
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.13
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(3-bromothiophen-2-yl)methyl]-4-chloro-2-(2-chloroethyl)benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-2-(2-chloroethyl)-1-[(3-ethylthiophen-2-yl)methyl]benzimidazole
CID 104838486
4-chloro-2-(chloromethyl)-1-[(3-methylthiophen-2-yl)methyl]benzimidazole
CID 104838484
4-[[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole
CID 104838151
4-chloro-2-(2-chloroethyl)-1-[(4,5-dimethylthiophen-2-yl)methyl]benzimidazole
CID 104838317
5-[[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole
CID 104837870
4-chloro-2-(2-chloroethyl)-1-(2-phenylethyl)benzimidazole
CID 104837381
4-chloro-2-(2-chloroethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole
CID 104838123
4-chloro-2-(2-chloroethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole
CID 102906979
4-chloro-2-(2-chloroethyl)-1-(2-cyclopropylethyl)benzimidazole
CID 104838360
4-chloro-2-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)benzimidazole
CID 104838552
3-[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]propanamide
CID 104837684
4-chloro-2-(2-chloroethyl)-1-(cyclohexylmethyl)benzimidazole
CID 104837648

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-4-chloro-2-(2-chloroethyl)benzimidazole?
The IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-4-chloro-2-(2-chloroethyl)benzimidazole (CID 104838494) is 1-[(3-bromothiophen-2-yl)methyl]-4-chloro-2-(2-chloroethyl)benzimidazole.
What is the SMILES notation for 1-[(3-bromothiophen-2-yl)methyl]-4-chloro-2-(2-chloroethyl)benzimidazole?
The canonical SMILES for 1-[(3-bromothiophen-2-yl)methyl]-4-chloro-2-(2-chloroethyl)benzimidazole is ClCCc1nc2c(Cl)cccc2n1Cc1sccc1Br.
What is the InChIKey of 1-[(3-bromothiophen-2-yl)methyl]-4-chloro-2-(2-chloroethyl)benzimidazole?
The InChIKey is TYPZNJTZISSVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrCl2N2S/c15-9-5-7-20-12(9)8-19-11-3-1-2-10(17)14(11)18-13(19)4-6-16/h1-3,5,7H,4,6,8H2.
What are the key properties of 1-[(3-bromothiophen-2-yl)methyl]-4-chloro-2-(2-chloroethyl)benzimidazole?
1-[(3-bromothiophen-2-yl)methyl]-4-chloro-2-(2-chloroethyl)benzimidazole has a molecular weight of 390.13 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromothiophen-2-yl)methyl]-4-chloro-2-(2-chloroethyl)benzimidazole is sourced from PubChem (CID 104838494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).