2-[2-[2-(3-chlorophenyl)sulfanylethoxy]-4-methoxyphenyl]-1H-imidazo[4,5-b]pyridine

C21H18ClN3O2S — CID 57265507

IUPAC2-[2-[2-(3-chlorophenyl)sulfanylethoxy]-4-methoxyphenyl]-1H-imidazo[4,5-b]pyridine
SMILESCOc1ccc(-c2nc3ncccc3[nH]2)c(OCCSc2cccc(Cl)c2)c1
InChIInChI=1S/C21H18ClN3O2S/c1-26-15-7-8-17(20-24-18-6-3-9-23-21(18)25-20)19(13-15)27-10-11-28-16-5-2-4-14(22)12-16/h2-9,12-13H,10-11H2,1H3,(H,23,24,25)
InChIKeyWVUXHTFWEXPWIO-UHFFFAOYSA-N
MW411.91 g/mol
LogP5.46
Rot. Bonds7

About 2-[2-[2-(3-chlorophenyl)sulfanylethoxy]-4-methoxyphenyl]-1H-imidazo[4,5-b]pyridine

2-[2-[2-(3-chlorophenyl)sulfanylethoxy]-4-methoxyphenyl]-1H-imidazo[4,5-b]pyridine (PubChem CID 57265507) has the molecular formula C21H18ClN3O2S and a molecular weight of 411.91 g/mol. Its IUPAC name is 2-[2-[2-(3-chlorophenyl)sulfanylethoxy]-4-methoxyphenyl]-1H-imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[2-[2-(3-chlorophenyl)sulfanylethoxy]-4-methoxyphenyl]-1H-imidazo[4,5-b]pyridine
PubChem CID57265507
Molecular FormulaC21H18ClN3O2S
Molecular Weight411.91 g/mol
Exact Mass411.08
IUPAC Name2-[2-[2-(3-chlorophenyl)sulfanylethoxy]-4-methoxyphenyl]-1H-imidazo[4,5-b]pyridine
SMILESCOc1ccc(-c2nc3ncccc3[nH]2)c(OCCSc2cccc(Cl)c2)c1
InChIInChI=1S/C21H18ClN3O2S/c1-26-15-7-8-17(20-24-18-6-3-9-23-21(18)25-20)19(13-15)27-10-11-28-16-5-2-4-14(22)12-16/h2-9,12-13H,10-11H2,1H3,(H,23,24,25)
InChIKeyWVUXHTFWEXPWIO-UHFFFAOYSA-N
XLogP5.46
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.91
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(3-chlorophenyl)sulfinylethoxy]-4-methoxyphenyl]-1H-imidazo[4,5-b]pyridine
CID 57179516
2-[2-[2-(4-chlorophenyl)sulfinylethoxy]-4-methoxyphenyl]-1H-imidazo[4,5-b]pyridine
CID 20542296
[2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-methoxyphenyl] N-sulfanyloxypropanimidate
CID 88664724
2-(4-bromo-2-methoxyphenyl)-1H-imidazo[4,5-b]pyridine
CID 113296104
2-(2-ethoxy-4-prop-2-ynoxyphenyl)-1H-imidazo[4,5-b]pyridine
CID 19822069
2-(5-chloro-2-methylphenyl)-1H-imidazo[4,5-b]pyridine
CID 82883627
4-chloro-2-(2,4-dimethoxyphenyl)-1H-imidazo[4,5-c]pyridine
CID 13175389
3-[2-(1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-methylpropan-1-amine;hydrochloride
CID 45259713
2-(4,6-dimethoxy-3-pyridinyl)-1H-imidazo[4,5-b]pyridine
CID 14369069
2-(4-chloro-2-methoxyphenyl)-1H-benzimidazol-4-amine
CID 63693175
2-[2,4-bis(methylsulfanyl)phenyl]-1H-imidazo[4,5-b]pyridine;hydrochloride
CID 159693643
2-(4-chloro-2-methoxyphenyl)-4-fluoro-1H-benzimidazole
CID 64723337

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-chlorophenyl)sulfanylethoxy]-4-methoxyphenyl]-1H-imidazo[4,5-b]pyridine?
The IUPAC name of 2-[2-[2-(3-chlorophenyl)sulfanylethoxy]-4-methoxyphenyl]-1H-imidazo[4,5-b]pyridine (CID 57265507) is 2-[2-[2-(3-chlorophenyl)sulfanylethoxy]-4-methoxyphenyl]-1H-imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-[2-[2-(3-chlorophenyl)sulfanylethoxy]-4-methoxyphenyl]-1H-imidazo[4,5-b]pyridine?
The canonical SMILES for 2-[2-[2-(3-chlorophenyl)sulfanylethoxy]-4-methoxyphenyl]-1H-imidazo[4,5-b]pyridine is COc1ccc(-c2nc3ncccc3[nH]2)c(OCCSc2cccc(Cl)c2)c1.
What is the InChIKey of 2-[2-[2-(3-chlorophenyl)sulfanylethoxy]-4-methoxyphenyl]-1H-imidazo[4,5-b]pyridine?
The InChIKey is WVUXHTFWEXPWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2S/c1-26-15-7-8-17(20-24-18-6-3-9-23-21(18)25-20)19(13-15)27-10-11-28-16-5-2-4-14(22)12-16/h2-9,12-13H,10-11H2,1H3,(H,23,24,25).
What are the key properties of 2-[2-[2-(3-chlorophenyl)sulfanylethoxy]-4-methoxyphenyl]-1H-imidazo[4,5-b]pyridine?
2-[2-[2-(3-chlorophenyl)sulfanylethoxy]-4-methoxyphenyl]-1H-imidazo[4,5-b]pyridine has a molecular weight of 411.91 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3-chlorophenyl)sulfanylethoxy]-4-methoxyphenyl]-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 57265507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).