[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

C15H12BrFN2O3S — CID 2572697

IUPAC[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C15H12BrFN2O3S/c1-23-14-10(3-2-6-18-14)15(21)22-8-13(20)19-12-5-4-9(16)7-11(12)17/h2-7H,8H2,1H3,(H,19,20)
InChIKeyWUNFTCXOQSQLDF-UHFFFAOYSA-N
MW399.24 g/mol
LogP3.50
Rot. Bonds5

About [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 2572697) has the molecular formula C15H12BrFN2O3S and a molecular weight of 399.24 g/mol. Its IUPAC name is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID2572697
Molecular FormulaC15H12BrFN2O3S
Molecular Weight399.24 g/mol
Exact Mass397.97
IUPAC Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C15H12BrFN2O3S/c1-23-14-10(3-2-6-18-14)15(21)22-8-13(20)19-12-5-4-9(16)7-11(12)17/h2-7H,8H2,1H3,(H,19,20)
InChIKeyWUNFTCXOQSQLDF-UHFFFAOYSA-N
XLogP3.50
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.24
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate
CID 18893733
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 2457826
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2572664
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate
CID 2643782
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2572724
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8966145
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765544
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8764900
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988260
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864571
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-fluorobenzoate
CID 2627910
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 9344004

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 2572697) is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCC(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is WUNFTCXOQSQLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2O3S/c1-23-14-10(3-2-6-18-14)15(21)22-8-13(20)19-12-5-4-9(16)7-11(12)17/h2-7H,8H2,1H3,(H,19,20).
What are the key properties of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 399.24 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2572697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).