1-(4-imidazo[1,5-a]pyridin-3-ylsulfanyl-3-nitrophenyl)ethanone

C15H11N3O3S — CID 39743396

IUPAC1-(4-imidazo[1,5-a]pyridin-3-ylsulfanyl-3-nitrophenyl)ethanone
SMILESCC(=O)c1ccc(Sc2ncc3ccccn23)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11N3O3S/c1-10(19)11-5-6-14(13(8-11)18(20)21)22-15-16-9-12-4-2-3-7-17(12)15/h2-9H,1H3
InChIKeyIUFWYIKXLUNGRD-UHFFFAOYSA-N
MW313.34 g/mol
LogP3.60
Rot. Bonds4

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

1-(4-imidazo[1,5-a]pyridin-3-ylsulfanyl-3-nitrophenyl)ethanone (PubChem CID 39743396) has the molecular formula C15H11N3O3S and a molecular weight of 313.34 g/mol. Its IUPAC name is 1-(4-imidazo[1,5-a]pyridin-3-ylsulfanyl-3-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(4-imidazo[1,5-a]pyridin-3-ylsulfanyl-3-nitrophenyl)ethanone
PubChem CID39743396
Molecular FormulaC15H11N3O3S
Molecular Weight313.34 g/mol
Exact Mass313.05
IUPAC Name1-(4-imidazo[1,5-a]pyridin-3-ylsulfanyl-3-nitrophenyl)ethanone
SMILESCC(=O)c1ccc(Sc2ncc3ccccn23)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11N3O3S/c1-10(19)11-5-6-14(13(8-11)18(20)21)22-15-16-9-12-4-2-3-7-17(12)15/h2-9H,1H3
InChIKeyIUFWYIKXLUNGRD-UHFFFAOYSA-N
XLogP3.60
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 53.60
H-Bond Donors ≤ 50
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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Related Compounds

4-imidazo[1,5-a]pyridin-3-ylsulfanyl-3-nitrobenzonitrile
CID 27816725
5-imidazo[1,5-a]pyridin-3-ylsulfanyl-8-nitroisoquinoline
CID 32680217
1-[3-nitro-4-(1-propan-2-yltetrazol-5-yl)sulfanylphenyl]ethanone
CID 51245879
2-imidazo[1,5-a]pyridin-3-ylsulfanyl-N-(2-nitrophenyl)propanamide
CID 46794291
1-[4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]ethanone
CID 9338926
1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanone
CID 60703450
1-[4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]ethanone
CID 133464808
1-[3-chloro-4-(2-nitrophenyl)sulfanylphenyl]ethanone
CID 62910973
4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 4278118
(2-cyclohexylimino-1-pyridinyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
CID 42930552
sodium 4-acetyl-2-nitrophenolate
CID 158587086
(1-methylimidazol-2-yl)-[4-(2-methylphenyl)sulfanyl-3-nitrophenyl]methanone
CID 133300751

Frequently Asked Questions

What is the IUPAC name of 1-(4-imidazo[1,5-a]pyridin-3-ylsulfanyl-3-nitrophenyl)ethanone?
The IUPAC name of 1-(4-imidazo[1,5-a]pyridin-3-ylsulfanyl-3-nitrophenyl)ethanone (CID 39743396) is 1-(4-imidazo[1,5-a]pyridin-3-ylsulfanyl-3-nitrophenyl)ethanone.
What is the SMILES notation for 1-(4-imidazo[1,5-a]pyridin-3-ylsulfanyl-3-nitrophenyl)ethanone?
The canonical SMILES for 1-(4-imidazo[1,5-a]pyridin-3-ylsulfanyl-3-nitrophenyl)ethanone is CC(=O)c1ccc(Sc2ncc3ccccn23)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-imidazo[1,5-a]pyridin-3-ylsulfanyl-3-nitrophenyl)ethanone?
The InChIKey is IUFWYIKXLUNGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3S/c1-10(19)11-5-6-14(13(8-11)18(20)21)22-15-16-9-12-4-2-3-7-17(12)15/h2-9H,1H3.
What are the key properties of 1-(4-imidazo[1,5-a]pyridin-3-ylsulfanyl-3-nitrophenyl)ethanone?
1-(4-imidazo[1,5-a]pyridin-3-ylsulfanyl-3-nitrophenyl)ethanone has a molecular weight of 313.34 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-imidazo[1,5-a]pyridin-3-ylsulfanyl-3-nitrophenyl)ethanone is sourced from PubChem (CID 39743396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).