2-(1-chloroethyl)-1-[1-(2,5-dimethylthiophen-3-yl)ethyl]imidazo[4,5-c]pyridine

C16H18ClN3S — CID 79274266

IUPAC2-(1-chloroethyl)-1-[1-(2,5-dimethylthiophen-3-yl)ethyl]imidazo[4,5-c]pyridine
SMILESCc1cc(C(C)n2c(C(C)Cl)nc3cnccc32)c(C)s1
InChIInChI=1S/C16H18ClN3S/c1-9-7-13(12(4)21-9)11(3)20-15-5-6-18-8-14(15)19-16(20)10(2)17/h5-8,10-11H,1-4H3
InChIKeyVCXBGBPPLAVWRB-UHFFFAOYSA-N
MW319.86 g/mol
LogP5.02
Rot. Bonds3

About 2-(1-chloroethyl)-1-[1-(2,5-dimethylthiophen-3-yl)ethyl]imidazo[4,5-c]pyridine

2-(1-chloroethyl)-1-[1-(2,5-dimethylthiophen-3-yl)ethyl]imidazo[4,5-c]pyridine (PubChem CID 79274266) has the molecular formula C16H18ClN3S and a molecular weight of 319.86 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-[1-(2,5-dimethylthiophen-3-yl)ethyl]imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-[1-(2,5-dimethylthiophen-3-yl)ethyl]imidazo[4,5-c]pyridine
PubChem CID79274266
Molecular FormulaC16H18ClN3S
Molecular Weight319.86 g/mol
Exact Mass319.09
IUPAC Name2-(1-chloroethyl)-1-[1-(2,5-dimethylthiophen-3-yl)ethyl]imidazo[4,5-c]pyridine
SMILESCc1cc(C(C)n2c(C(C)Cl)nc3cnccc32)c(C)s1
InChIInChI=1S/C16H18ClN3S/c1-9-7-13(12(4)21-9)11(3)20-15-5-6-18-8-14(15)19-16(20)10(2)17/h5-8,10-11H,1-4H3
InChIKeyVCXBGBPPLAVWRB-UHFFFAOYSA-N
XLogP5.02
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.86
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-chloroethyl)-1-(1-pyridin-4-ylethyl)imidazo[4,5-c]pyridine
CID 79292511
2-(1-chloroethyl)-1-(3,3-dimethylbutan-2-yl)imidazo[4,5-c]pyridine
CID 104829127
5-[[2-(1-chloroethyl)imidazo[4,5-c]pyridin-1-yl]methyl]-2-methyl-1,3-thiazole
CID 79292805
2-(1-chloroethyl)-1-heptan-2-ylimidazo[4,5-c]pyridine
CID 79292799
2-(1-chloroethyl)-1-(4-methylsulfanylbutan-2-yl)imidazo[4,5-c]pyridine
CID 113477873
2-(1-chloroethyl)-1-(3,4-dimethylphenyl)imidazo[4,5-c]pyridine
CID 79292083
(1R)-1-(1-propan-2-ylimidazo[4,5-c]pyridin-2-yl)ethanamine
CID 97005120
1-(4-bromo-2,6-dimethylphenyl)-2-(1-chloroethyl)imidazo[4,5-c]pyridine
CID 79274986
2-(1-chloroethyl)-1-(2,2,3,3-tetramethylcyclopropyl)imidazo[4,5-c]pyridine
CID 79362122
5-chloro-2-(1-chloroethyl)-1-(1-pyridin-4-ylethyl)benzimidazole
CID 43667577
2-(1-chloroethyl)-1-(2-chloro-5-methylphenyl)imidazo[4,5-c]pyridine
CID 107637841
2-(chloromethyl)-1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-fluorobenzimidazole
CID 62376873

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-[1-(2,5-dimethylthiophen-3-yl)ethyl]imidazo[4,5-c]pyridine?
The IUPAC name of 2-(1-chloroethyl)-1-[1-(2,5-dimethylthiophen-3-yl)ethyl]imidazo[4,5-c]pyridine (CID 79274266) is 2-(1-chloroethyl)-1-[1-(2,5-dimethylthiophen-3-yl)ethyl]imidazo[4,5-c]pyridine.
What is the SMILES notation for 2-(1-chloroethyl)-1-[1-(2,5-dimethylthiophen-3-yl)ethyl]imidazo[4,5-c]pyridine?
The canonical SMILES for 2-(1-chloroethyl)-1-[1-(2,5-dimethylthiophen-3-yl)ethyl]imidazo[4,5-c]pyridine is Cc1cc(C(C)n2c(C(C)Cl)nc3cnccc32)c(C)s1.
What is the InChIKey of 2-(1-chloroethyl)-1-[1-(2,5-dimethylthiophen-3-yl)ethyl]imidazo[4,5-c]pyridine?
The InChIKey is VCXBGBPPLAVWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3S/c1-9-7-13(12(4)21-9)11(3)20-15-5-6-18-8-14(15)19-16(20)10(2)17/h5-8,10-11H,1-4H3.
What are the key properties of 2-(1-chloroethyl)-1-[1-(2,5-dimethylthiophen-3-yl)ethyl]imidazo[4,5-c]pyridine?
2-(1-chloroethyl)-1-[1-(2,5-dimethylthiophen-3-yl)ethyl]imidazo[4,5-c]pyridine has a molecular weight of 319.86 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-1-[1-(2,5-dimethylthiophen-3-yl)ethyl]imidazo[4,5-c]pyridine is sourced from PubChem (CID 79274266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).