2-(chloromethyl)-1-[2-(5-chlorothiophen-2-yl)ethyl]-5-iodobenzimidazole

C14H11Cl2IN2S — CID 106037680

IUPAC2-(chloromethyl)-1-[2-(5-chlorothiophen-2-yl)ethyl]-5-iodobenzimidazole
SMILESClCc1nc2cc(I)ccc2n1CCc1ccc(Cl)s1
InChIInChI=1S/C14H11Cl2IN2S/c15-8-14-18-11-7-9(17)1-3-12(11)19(14)6-5-10-2-4-13(16)20-10/h1-4,7H,5-6,8H2
InChIKeyOFOITWXPCGAFJN-UHFFFAOYSA-N
MW437.13 g/mol
LogP5.34
Rot. Bonds4

About 2-(chloromethyl)-1-[2-(5-chlorothiophen-2-yl)ethyl]-5-iodobenzimidazole

2-(chloromethyl)-1-[2-(5-chlorothiophen-2-yl)ethyl]-5-iodobenzimidazole (PubChem CID 106037680) has the molecular formula C14H11Cl2IN2S and a molecular weight of 437.13 g/mol. Its IUPAC name is 2-(chloromethyl)-1-[2-(5-chlorothiophen-2-yl)ethyl]-5-iodobenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1-[2-(5-chlorothiophen-2-yl)ethyl]-5-iodobenzimidazole
PubChem CID106037680
Molecular FormulaC14H11Cl2IN2S
Molecular Weight437.13 g/mol
Exact Mass435.91
IUPAC Name2-(chloromethyl)-1-[2-(5-chlorothiophen-2-yl)ethyl]-5-iodobenzimidazole
SMILESClCc1nc2cc(I)ccc2n1CCc1ccc(Cl)s1
InChIInChI=1S/C14H11Cl2IN2S/c15-8-14-18-11-7-9(17)1-3-12(11)19(14)6-5-10-2-4-13(16)20-10/h1-4,7H,5-6,8H2
InChIKeyOFOITWXPCGAFJN-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 ≤ 500437.13
LogP ≤ 55.34
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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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-[2-(5-chlorothiophen-2-yl)ethyl]-5-iodobenzimidazole?
The IUPAC name of 2-(chloromethyl)-1-[2-(5-chlorothiophen-2-yl)ethyl]-5-iodobenzimidazole (CID 106037680) is 2-(chloromethyl)-1-[2-(5-chlorothiophen-2-yl)ethyl]-5-iodobenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-1-[2-(5-chlorothiophen-2-yl)ethyl]-5-iodobenzimidazole?
The canonical SMILES for 2-(chloromethyl)-1-[2-(5-chlorothiophen-2-yl)ethyl]-5-iodobenzimidazole is ClCc1nc2cc(I)ccc2n1CCc1ccc(Cl)s1.
What is the InChIKey of 2-(chloromethyl)-1-[2-(5-chlorothiophen-2-yl)ethyl]-5-iodobenzimidazole?
The InChIKey is OFOITWXPCGAFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2IN2S/c15-8-14-18-11-7-9(17)1-3-12(11)19(14)6-5-10-2-4-13(16)20-10/h1-4,7H,5-6,8H2.
What are the key properties of 2-(chloromethyl)-1-[2-(5-chlorothiophen-2-yl)ethyl]-5-iodobenzimidazole?
2-(chloromethyl)-1-[2-(5-chlorothiophen-2-yl)ethyl]-5-iodobenzimidazole has a molecular weight of 437.13 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 2-(chloromethyl)-1-[2-(5-chlorothiophen-2-yl)ethyl]-5-iodobenzimidazole is sourced from PubChem (CID 106037680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).