2-[4-methoxy-2-(2-phenylsulfanylethoxy)phenyl]-3H-imidazo[4,5-c]pyridine

C21H19N3O2S — CID 13450831

IUPAC2-[4-methoxy-2-(2-phenylsulfanylethoxy)phenyl]-3H-imidazo[4,5-c]pyridine
SMILESCOc1ccc(-c2nc3ccncc3[nH]2)c(OCCSc2ccccc2)c1
InChIInChI=1S/C21H19N3O2S/c1-25-15-7-8-17(21-23-18-9-10-22-14-19(18)24-21)20(13-15)26-11-12-27-16-5-3-2-4-6-16/h2-10,13-14H,11-12H2,1H3,(H,23,24)
InChIKeyRAPKXVJTJOGJPF-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.80
Rot. Bonds7

About 2-[4-methoxy-2-(2-phenylsulfanylethoxy)phenyl]-3H-imidazo[4,5-c]pyridine

2-[4-methoxy-2-(2-phenylsulfanylethoxy)phenyl]-3H-imidazo[4,5-c]pyridine (PubChem CID 13450831) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 2-[4-methoxy-2-(2-phenylsulfanylethoxy)phenyl]-3H-imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name2-[4-methoxy-2-(2-phenylsulfanylethoxy)phenyl]-3H-imidazo[4,5-c]pyridine
PubChem CID13450831
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name2-[4-methoxy-2-(2-phenylsulfanylethoxy)phenyl]-3H-imidazo[4,5-c]pyridine
SMILESCOc1ccc(-c2nc3ccncc3[nH]2)c(OCCSc2ccccc2)c1
InChIInChI=1S/C21H19N3O2S/c1-25-15-7-8-17(21-23-18-9-10-22-14-19(18)24-21)20(13-15)26-11-12-27-16-5-3-2-4-6-16/h2-10,13-14H,11-12H2,1H3,(H,23,24)
InChIKeyRAPKXVJTJOGJPF-UHFFFAOYSA-N
XLogP4.80
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.80
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-2-(2-phenylsulfanylethoxy)phenyl]-3H-imidazo[4,5-c]pyridine?
The IUPAC name of 2-[4-methoxy-2-(2-phenylsulfanylethoxy)phenyl]-3H-imidazo[4,5-c]pyridine (CID 13450831) is 2-[4-methoxy-2-(2-phenylsulfanylethoxy)phenyl]-3H-imidazo[4,5-c]pyridine.
What is the SMILES notation for 2-[4-methoxy-2-(2-phenylsulfanylethoxy)phenyl]-3H-imidazo[4,5-c]pyridine?
The canonical SMILES for 2-[4-methoxy-2-(2-phenylsulfanylethoxy)phenyl]-3H-imidazo[4,5-c]pyridine is COc1ccc(-c2nc3ccncc3[nH]2)c(OCCSc2ccccc2)c1.
What is the InChIKey of 2-[4-methoxy-2-(2-phenylsulfanylethoxy)phenyl]-3H-imidazo[4,5-c]pyridine?
The InChIKey is RAPKXVJTJOGJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-25-15-7-8-17(21-23-18-9-10-22-14-19(18)24-21)20(13-15)26-11-12-27-16-5-3-2-4-6-16/h2-10,13-14H,11-12H2,1H3,(H,23,24).
What are the key properties of 2-[4-methoxy-2-(2-phenylsulfanylethoxy)phenyl]-3H-imidazo[4,5-c]pyridine?
2-[4-methoxy-2-(2-phenylsulfanylethoxy)phenyl]-3H-imidazo[4,5-c]pyridine has a molecular weight of 377.47 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-2-(2-phenylsulfanylethoxy)phenyl]-3H-imidazo[4,5-c]pyridine is sourced from PubChem (CID 13450831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).