6-chloro-2-[(4-nitrophenyl)methylsulfanyl]-1H-imidazo[4,5-b]pyridine

C13H9ClN4O2S — CID 1422924

IUPAC6-chloro-2-[(4-nitrophenyl)methylsulfanyl]-1H-imidazo[4,5-b]pyridine
SMILESO=[N+]([O-])c1ccc(CSc2nc3ncc(Cl)cc3[nH]2)cc1
InChIInChI=1S/C13H9ClN4O2S/c14-9-5-11-12(15-6-9)17-13(16-11)21-7-8-1-3-10(4-2-8)18(19)20/h1-6H,7H2,(H,15,16,17)
InChIKeyAMSTZDLVZWORJV-UHFFFAOYSA-N
MW320.76 g/mol
LogP3.81
Rot. Bonds4

About 6-chloro-2-[(4-nitrophenyl)methylsulfanyl]-1H-imidazo[4,5-b]pyridine

6-chloro-2-[(4-nitrophenyl)methylsulfanyl]-1H-imidazo[4,5-b]pyridine (PubChem CID 1422924) has the molecular formula C13H9ClN4O2S and a molecular weight of 320.76 g/mol. Its IUPAC name is 6-chloro-2-[(4-nitrophenyl)methylsulfanyl]-1H-imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name6-chloro-2-[(4-nitrophenyl)methylsulfanyl]-1H-imidazo[4,5-b]pyridine
PubChem CID1422924
Molecular FormulaC13H9ClN4O2S
Molecular Weight320.76 g/mol
Exact Mass320.01
IUPAC Name6-chloro-2-[(4-nitrophenyl)methylsulfanyl]-1H-imidazo[4,5-b]pyridine
SMILESO=[N+]([O-])c1ccc(CSc2nc3ncc(Cl)cc3[nH]2)cc1
InChIInChI=1S/C13H9ClN4O2S/c14-9-5-11-12(15-6-9)17-13(16-11)21-7-8-1-3-10(4-2-8)18(19)20/h1-6H,7H2,(H,15,16,17)
InChIKeyAMSTZDLVZWORJV-UHFFFAOYSA-N
XLogP3.81
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.76
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]benzoate
CID 6984441
6-chloro-2-[(3-phenoxyphenyl)methylsulfanyl]-1H-imidazo[4,5-b]pyridine
CID 166338015
2-[(4-chlorophenyl)methylsulfanyl]-1H-imidazo[4,5-b]pyridine
CID 580871
5-(4-chlorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine
CID 1483982
1-chloro-4-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 15716431
4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135465416
2-[(4-nitrophenyl)methylsulfanyl]-4-(propan-2-yloxymethyl)-1H-pyrimidin-6-one
CID 136687172
2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1H-benzimidazole
CID 5093656
2-[(4-bromophenyl)methyl]-6-nitro-1H-imidazo[4,5-b]pyridine
CID 66867816
2-[(4-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621063
2-[(3,4-dichlorophenyl)methylsulfanyl]-5-nitropyridine
CID 2960257
2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 2045265

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(4-nitrophenyl)methylsulfanyl]-1H-imidazo[4,5-b]pyridine?
The IUPAC name of 6-chloro-2-[(4-nitrophenyl)methylsulfanyl]-1H-imidazo[4,5-b]pyridine (CID 1422924) is 6-chloro-2-[(4-nitrophenyl)methylsulfanyl]-1H-imidazo[4,5-b]pyridine.
What is the SMILES notation for 6-chloro-2-[(4-nitrophenyl)methylsulfanyl]-1H-imidazo[4,5-b]pyridine?
The canonical SMILES for 6-chloro-2-[(4-nitrophenyl)methylsulfanyl]-1H-imidazo[4,5-b]pyridine is O=[N+]([O-])c1ccc(CSc2nc3ncc(Cl)cc3[nH]2)cc1.
What is the InChIKey of 6-chloro-2-[(4-nitrophenyl)methylsulfanyl]-1H-imidazo[4,5-b]pyridine?
The InChIKey is AMSTZDLVZWORJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O2S/c14-9-5-11-12(15-6-9)17-13(16-11)21-7-8-1-3-10(4-2-8)18(19)20/h1-6H,7H2,(H,15,16,17).
What are the key properties of 6-chloro-2-[(4-nitrophenyl)methylsulfanyl]-1H-imidazo[4,5-b]pyridine?
6-chloro-2-[(4-nitrophenyl)methylsulfanyl]-1H-imidazo[4,5-b]pyridine has a molecular weight of 320.76 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(4-nitrophenyl)methylsulfanyl]-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 1422924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).