1-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]ethanone

C15H11BrF3N3O3S — CID 167506629

IUPAC1-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESCCSc1cc(Br)cnc1C(=O)Cc1ncc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11BrF3N3O3S/c1-2-26-13-4-9(16)7-21-14(13)12(23)5-10-11(22(24)25)3-8(6-20-10)15(17,18)19/h3-4,6-7H,2,5H2,1H3
InChIKeyXLIKIIXEOWKYKR-UHFFFAOYSA-N
MW450.24 g/mol
LogP4.70
Rot. Bonds6

About 1-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]ethanone

1-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]ethanone (PubChem CID 167506629) has the molecular formula C15H11BrF3N3O3S and a molecular weight of 450.24 g/mol. Its IUPAC name is 1-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]ethanone
PubChem CID167506629
Molecular FormulaC15H11BrF3N3O3S
Molecular Weight450.24 g/mol
Exact Mass448.97
IUPAC Name1-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESCCSc1cc(Br)cnc1C(=O)Cc1ncc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11BrF3N3O3S/c1-2-26-13-4-9(16)7-21-14(13)12(23)5-10-11(22(24)25)3-8(6-20-10)15(17,18)19/h3-4,6-7H,2,5H2,1H3
InChIKeyXLIKIIXEOWKYKR-UHFFFAOYSA-N
XLogP4.70
TPSA85.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.24
LogP ≤ 54.70
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

ethyl 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 121216107
2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 118704084
sodium 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 139026452
3-ethylsulfanyl-5-(trifluoromethyl)pyridine-2-carbohydrazide
CID 118392765
2-ethylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
CID 44589159
1-[5-ethylsulfanyl-6-[2-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]acetyl]-3-pyridinyl]cyclopropane-1-carbonitrile
CID 147211244
2-methylsulfanyl-3-nitro-5-(trifluoromethyl)pyridine
CID 125116609
5-bromo-3-ethylsulfanyl-N-methoxy-N-methylpyridine-2-carboxamide
CID 121320697
2-(5-bromo-3-nitro-2-pyridinyl)ethyl propanoate
CID 175284511
N-ethyl-5-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-nitroaniline
CID 142513307
1-(5-bromo-3-nitro-2-pyridinyl)-N-ethylpropan-2-amine
CID 63200511
1-(5-bromo-3-nitro-2-pyridinyl)pentan-2-amine
CID 63196889

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]ethanone?
The IUPAC name of 1-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]ethanone (CID 167506629) is 1-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]ethanone.
What is the SMILES notation for 1-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]ethanone?
The canonical SMILES for 1-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]ethanone is CCSc1cc(Br)cnc1C(=O)Cc1ncc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]ethanone?
The InChIKey is XLIKIIXEOWKYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF3N3O3S/c1-2-26-13-4-9(16)7-21-14(13)12(23)5-10-11(22(24)25)3-8(6-20-10)15(17,18)19/h3-4,6-7H,2,5H2,1H3.
What are the key properties of 1-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]ethanone?
1-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]ethanone has a molecular weight of 450.24 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 167506629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).