2-(1-chloroethyl)-5-iodo-1-(thiophen-3-ylmethyl)benzimidazole

C14H12ClIN2S — CID 66081269

IUPAC2-(1-chloroethyl)-5-iodo-1-(thiophen-3-ylmethyl)benzimidazole
SMILESCC(Cl)c1nc2cc(I)ccc2n1Cc1ccsc1
InChIInChI=1S/C14H12ClIN2S/c1-9(15)14-17-12-6-11(16)2-3-13(12)18(14)7-10-4-5-19-8-10/h2-6,8-9H,7H2,1H3
InChIKeyLRYIEUGOYXMCQC-UHFFFAOYSA-N
MW402.69 g/mol
LogP5.05
Rot. Bonds3

About 2-(1-chloroethyl)-5-iodo-1-(thiophen-3-ylmethyl)benzimidazole

2-(1-chloroethyl)-5-iodo-1-(thiophen-3-ylmethyl)benzimidazole (PubChem CID 66081269) has the molecular formula C14H12ClIN2S and a molecular weight of 402.69 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-iodo-1-(thiophen-3-ylmethyl)benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-iodo-1-(thiophen-3-ylmethyl)benzimidazole
PubChem CID66081269
Molecular FormulaC14H12ClIN2S
Molecular Weight402.69 g/mol
Exact Mass401.95
IUPAC Name2-(1-chloroethyl)-5-iodo-1-(thiophen-3-ylmethyl)benzimidazole
SMILESCC(Cl)c1nc2cc(I)ccc2n1Cc1ccsc1
InChIInChI=1S/C14H12ClIN2S/c1-9(15)14-17-12-6-11(16)2-3-13(12)18(14)7-10-4-5-19-8-10/h2-6,8-9H,7H2,1H3
InChIKeyLRYIEUGOYXMCQC-UHFFFAOYSA-N
XLogP5.05
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.69
LogP ≤ 55.05
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-(1-chloroethyl)-5-iodo-1-(thiophen-3-ylmethyl)benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-5-iodo-1-(thiophen-3-ylmethyl)benzimidazole (CID 66081269) is 2-(1-chloroethyl)-5-iodo-1-(thiophen-3-ylmethyl)benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-5-iodo-1-(thiophen-3-ylmethyl)benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-5-iodo-1-(thiophen-3-ylmethyl)benzimidazole is CC(Cl)c1nc2cc(I)ccc2n1Cc1ccsc1.
What is the InChIKey of 2-(1-chloroethyl)-5-iodo-1-(thiophen-3-ylmethyl)benzimidazole?
The InChIKey is LRYIEUGOYXMCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClIN2S/c1-9(15)14-17-12-6-11(16)2-3-13(12)18(14)7-10-4-5-19-8-10/h2-6,8-9H,7H2,1H3.
What are the key properties of 2-(1-chloroethyl)-5-iodo-1-(thiophen-3-ylmethyl)benzimidazole?
2-(1-chloroethyl)-5-iodo-1-(thiophen-3-ylmethyl)benzimidazole has a molecular weight of 402.69 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-iodo-1-(thiophen-3-ylmethyl)benzimidazole is sourced from PubChem (CID 66081269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).