1-[(5-bromothiophen-2-yl)methyl]-2-(2-chloroethyl)-5-iodobenzimidazole

C14H11BrClIN2S — CID 66079891

IUPAC1-[(5-bromothiophen-2-yl)methyl]-2-(2-chloroethyl)-5-iodobenzimidazole
SMILESClCCc1nc2cc(I)ccc2n1Cc1ccc(Br)s1
InChIInChI=1S/C14H11BrClIN2S/c15-13-4-2-10(20-13)8-19-12-3-1-9(17)7-11(12)18-14(19)5-6-16/h1-4,7H,5-6,8H2
InChIKeyBBWMCQZEMVQDEW-UHFFFAOYSA-N
MW481.58 g/mol
LogP5.29
Rot. Bonds4

About 1-[(5-bromothiophen-2-yl)methyl]-2-(2-chloroethyl)-5-iodobenzimidazole

1-[(5-bromothiophen-2-yl)methyl]-2-(2-chloroethyl)-5-iodobenzimidazole (PubChem CID 66079891) has the molecular formula C14H11BrClIN2S and a molecular weight of 481.58 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-2-(2-chloroethyl)-5-iodobenzimidazole.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-2-(2-chloroethyl)-5-iodobenzimidazole
PubChem CID66079891
Molecular FormulaC14H11BrClIN2S
Molecular Weight481.58 g/mol
Exact Mass479.86
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-2-(2-chloroethyl)-5-iodobenzimidazole
SMILESClCCc1nc2cc(I)ccc2n1Cc1ccc(Br)s1
InChIInChI=1S/C14H11BrClIN2S/c15-13-4-2-10(20-13)8-19-12-3-1-9(17)7-11(12)18-14(19)5-6-16/h1-4,7H,5-6,8H2
InChIKeyBBWMCQZEMVQDEW-UHFFFAOYSA-N
XLogP5.29
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.58
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-bromothiophen-2-yl)methyl]-2-(chloromethyl)-5-iodobenzimidazole
CID 66082262
1-[(5-bromothiophen-2-yl)methyl]-5-iodobenzimidazol-2-amine
CID 66080809
1-[(5-bromothiophen-2-yl)methyl]-2-(2-chloroethyl)imidazo[4,5-c]pyridine
CID 79292128
6-bromo-2-(2-chloroethyl)-1-[(5-chlorothiophen-2-yl)methyl]-5-fluorobenzimidazole
CID 116739134
3-[[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 106406837
2-(2-chloroethyl)-5-iodo-1-(2-methylsulfanylethyl)benzimidazole
CID 66081873
2-(2-chloroethyl)-5-iodo-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole
CID 66081464
2-(2-chloroethyl)-1-[(5-ethylthiophen-2-yl)methyl]benzimidazole
CID 106005364
2-(chloromethyl)-1-[2-(5-chlorothiophen-2-yl)ethyl]-5-iodobenzimidazole
CID 106037680
5-bromo-1-[(4-bromophenyl)methyl]-2-(2-chloroethyl)benzimidazole
CID 60780183
3-[[2-(chloromethyl)-5-iodobenzimidazol-1-yl]methyl]-1,2-oxazole
CID 81177416
1-[2-(5-bromothiophen-2-yl)ethyl]-2-(chloromethyl)-5-methylbenzimidazole
CID 106038014

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-2-(2-chloroethyl)-5-iodobenzimidazole?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-2-(2-chloroethyl)-5-iodobenzimidazole (CID 66079891) is 1-[(5-bromothiophen-2-yl)methyl]-2-(2-chloroethyl)-5-iodobenzimidazole.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-2-(2-chloroethyl)-5-iodobenzimidazole?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-2-(2-chloroethyl)-5-iodobenzimidazole is ClCCc1nc2cc(I)ccc2n1Cc1ccc(Br)s1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-2-(2-chloroethyl)-5-iodobenzimidazole?
The InChIKey is BBWMCQZEMVQDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClIN2S/c15-13-4-2-10(20-13)8-19-12-3-1-9(17)7-11(12)18-14(19)5-6-16/h1-4,7H,5-6,8H2.
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-2-(2-chloroethyl)-5-iodobenzimidazole?
1-[(5-bromothiophen-2-yl)methyl]-2-(2-chloroethyl)-5-iodobenzimidazole has a molecular weight of 481.58 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-2-(2-chloroethyl)-5-iodobenzimidazole is sourced from PubChem (CID 66079891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).