2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone

C14H9BrN4O3S — CID 1424829

IUPAC2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone
SMILESO=C(CSc1nc2ncc(Br)cc2[nH]1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H9BrN4O3S/c15-9-5-11-13(16-6-9)18-14(17-11)23-7-12(20)8-1-3-10(4-2-8)19(21)22/h1-6H,7H2,(H,16,17,18)
InChIKeyJTDUJCBLKYLXGY-UHFFFAOYSA-N
MW393.22 g/mol
LogP3.60
Rot. Bonds5

About 2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone

2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone (PubChem CID 1424829) has the molecular formula C14H9BrN4O3S and a molecular weight of 393.22 g/mol. Its IUPAC name is 2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone
PubChem CID1424829
Molecular FormulaC14H9BrN4O3S
Molecular Weight393.22 g/mol
Exact Mass391.96
IUPAC Name2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone
SMILESO=C(CSc1nc2ncc(Br)cc2[nH]1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H9BrN4O3S/c15-9-5-11-13(16-6-9)18-14(17-11)23-7-12(20)8-1-3-10(4-2-8)19(21)22/h1-6H,7H2,(H,16,17,18)
InChIKeyJTDUJCBLKYLXGY-UHFFFAOYSA-N
XLogP3.60
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.22
LogP ≤ 53.60
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-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone (CID 1424829) is 2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone is O=C(CSc1nc2ncc(Br)cc2[nH]1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone?
The InChIKey is JTDUJCBLKYLXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN4O3S/c15-9-5-11-13(16-6-9)18-14(17-11)23-7-12(20)8-1-3-10(4-2-8)19(21)22/h1-6H,7H2,(H,16,17,18).
What are the key properties of 2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone?
2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone has a molecular weight of 393.22 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 1424829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).