6-chloro-2-(1-chloroethyl)-3-(3-ethylsulfanylpropyl)imidazo[4,5-b]pyridine

C13H17Cl2N3S — CID 114248555

IUPAC6-chloro-2-(1-chloroethyl)-3-(3-ethylsulfanylpropyl)imidazo[4,5-b]pyridine
SMILESCCSCCCn1c(C(C)Cl)nc2cc(Cl)cnc21
InChIInChI=1S/C13H17Cl2N3S/c1-3-19-6-4-5-18-12(9(2)14)17-11-7-10(15)8-16-13(11)18/h7-9H,3-6H2,1-2H3
InChIKeyQGBIKVOEHJMARM-UHFFFAOYSA-N
MW318.27 g/mol
LogP4.53
Rot. Bonds6

About 6-chloro-2-(1-chloroethyl)-3-(3-ethylsulfanylpropyl)imidazo[4,5-b]pyridine

6-chloro-2-(1-chloroethyl)-3-(3-ethylsulfanylpropyl)imidazo[4,5-b]pyridine (PubChem CID 114248555) has the molecular formula C13H17Cl2N3S and a molecular weight of 318.27 g/mol. Its IUPAC name is 6-chloro-2-(1-chloroethyl)-3-(3-ethylsulfanylpropyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name6-chloro-2-(1-chloroethyl)-3-(3-ethylsulfanylpropyl)imidazo[4,5-b]pyridine
PubChem CID114248555
Molecular FormulaC13H17Cl2N3S
Molecular Weight318.27 g/mol
Exact Mass317.05
IUPAC Name6-chloro-2-(1-chloroethyl)-3-(3-ethylsulfanylpropyl)imidazo[4,5-b]pyridine
SMILESCCSCCCn1c(C(C)Cl)nc2cc(Cl)cnc21
InChIInChI=1S/C13H17Cl2N3S/c1-3-19-6-4-5-18-12(9(2)14)17-11-7-10(15)8-16-13(11)18/h7-9H,3-6H2,1-2H3
InChIKeyQGBIKVOEHJMARM-UHFFFAOYSA-N
XLogP4.53
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.27
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(1-chloroethyl)-3-(3-ethylsulfanylpropyl)imidazo[4,5-b]pyridine?
The IUPAC name of 6-chloro-2-(1-chloroethyl)-3-(3-ethylsulfanylpropyl)imidazo[4,5-b]pyridine (CID 114248555) is 6-chloro-2-(1-chloroethyl)-3-(3-ethylsulfanylpropyl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 6-chloro-2-(1-chloroethyl)-3-(3-ethylsulfanylpropyl)imidazo[4,5-b]pyridine?
The canonical SMILES for 6-chloro-2-(1-chloroethyl)-3-(3-ethylsulfanylpropyl)imidazo[4,5-b]pyridine is CCSCCCn1c(C(C)Cl)nc2cc(Cl)cnc21.
What is the InChIKey of 6-chloro-2-(1-chloroethyl)-3-(3-ethylsulfanylpropyl)imidazo[4,5-b]pyridine?
The InChIKey is QGBIKVOEHJMARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N3S/c1-3-19-6-4-5-18-12(9(2)14)17-11-7-10(15)8-16-13(11)18/h7-9H,3-6H2,1-2H3.
What are the key properties of 6-chloro-2-(1-chloroethyl)-3-(3-ethylsulfanylpropyl)imidazo[4,5-b]pyridine?
6-chloro-2-(1-chloroethyl)-3-(3-ethylsulfanylpropyl)imidazo[4,5-b]pyridine has a molecular weight of 318.27 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(1-chloroethyl)-3-(3-ethylsulfanylpropyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 114248555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).