2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-1-(3-nitrophenyl)ethanone

C14H10N4O3S — CID 1424245

IUPAC2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-1-(3-nitrophenyl)ethanone
SMILESO=C(CSc1nc2ncccc2[nH]1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10N4O3S/c19-12(9-3-1-4-10(7-9)18(20)21)8-22-14-16-11-5-2-6-15-13(11)17-14/h1-7H,8H2,(H,15,16,17)
InChIKeyQYHHMCXXORAEJE-UHFFFAOYSA-N
MW314.33 g/mol
LogP2.84
Rot. Bonds5

About 2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-1-(3-nitrophenyl)ethanone

2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-1-(3-nitrophenyl)ethanone (PubChem CID 1424245) has the molecular formula C14H10N4O3S and a molecular weight of 314.33 g/mol. Its IUPAC name is 2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-1-(3-nitrophenyl)ethanone
PubChem CID1424245
Molecular FormulaC14H10N4O3S
Molecular Weight314.33 g/mol
Exact Mass314.05
IUPAC Name2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-1-(3-nitrophenyl)ethanone
SMILESO=C(CSc1nc2ncccc2[nH]1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10N4O3S/c19-12(9-3-1-4-10(7-9)18(20)21)8-22-14-16-11-5-2-6-15-13(11)17-14/h1-7H,8H2,(H,15,16,17)
InChIKeyQYHHMCXXORAEJE-UHFFFAOYSA-N
XLogP2.84
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-1-(3-nitrophenyl)ethanone (CID 1424245) is 2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-1-(3-nitrophenyl)ethanone is O=C(CSc1nc2ncccc2[nH]1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-1-(3-nitrophenyl)ethanone?
The InChIKey is QYHHMCXXORAEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O3S/c19-12(9-3-1-4-10(7-9)18(20)21)8-22-14-16-11-5-2-6-15-13(11)17-14/h1-7H,8H2,(H,15,16,17).
What are the key properties of 2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-1-(3-nitrophenyl)ethanone?
2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-1-(3-nitrophenyl)ethanone has a molecular weight of 314.33 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 1424245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).