[2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylsulfanylpyridine-3-carboxylate

C21H16BrN3O5S — CID 4616603

IUPAC[2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OC(C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1
InChIInChI=1S/C21H16BrN3O5S/c1-31-20-15(8-5-11-23-20)21(27)30-18(13-6-3-2-4-7-13)19(26)24-17-10-9-14(25(28)29)12-16(17)22/h2-12,18H,1H3,(H,24,26)
InChIKeyODFOXUOQYXRQMO-UHFFFAOYSA-N
MW502.35 g/mol
LogP5.01
Rot. Bonds7

About [2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylsulfanylpyridine-3-carboxylate

[2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 4616603) has the molecular formula C21H16BrN3O5S and a molecular weight of 502.35 g/mol. Its IUPAC name is [2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID4616603
Molecular FormulaC21H16BrN3O5S
Molecular Weight502.35 g/mol
Exact Mass501.00
IUPAC Name[2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OC(C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1
InChIInChI=1S/C21H16BrN3O5S/c1-31-20-15(8-5-11-23-20)21(27)30-18(13-6-3-2-4-7-13)19(26)24-17-10-9-14(25(28)29)12-16(17)22/h2-12,18H,1H3,(H,24,26)
InChIKeyODFOXUOQYXRQMO-UHFFFAOYSA-N
XLogP5.01
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.35
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 3,5-dibromo-2-hydroxybenzoate
CID 23741453
[(1S)-2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 98410096
[(1R)-2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(4-cyanophenoxy)acetate
CID 42524266
[2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(3,5-dimethyl-1,2-oxazol-4-yl)acetate
CID 55367362
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-chloropyridine-3-carboxylate
CID 41065665
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 6-methylpyridine-3-carboxylate
CID 46538590
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 5146604
[(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 7459023
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(difluoromethoxy)benzoate
CID 46796455
(2R)-N-(2-bromo-4-nitrophenyl)-2-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-2-phenylacetamide
CID 25361593
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-methoxy-5-nitrobenzoate
CID 46608761
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-4-nitrobenzoate
CID 41236822

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 4616603) is [2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OC(C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1.
What is the InChIKey of [2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is ODFOXUOQYXRQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O5S/c1-31-20-15(8-5-11-23-20)21(27)30-18(13-6-3-2-4-7-13)19(26)24-17-10-9-14(25(28)29)12-16(17)22/h2-12,18H,1H3,(H,24,26).
What are the key properties of [2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 502.35 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 4616603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).