[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate

C15H13F2N3O3S — CID 2354785

IUPAC[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCC(=O)Nc2ccc(SC(F)F)cc2)cn1
InChIInChI=1S/C15H13F2N3O3S/c1-9-6-19-12(7-18-9)14(22)23-8-13(21)20-10-2-4-11(5-3-10)24-15(16)17/h2-7,15H,8H2,1H3,(H,20,21)
InChIKeyDBLSHVMUWOUZES-UHFFFAOYSA-N
MW353.35 g/mol
LogP2.90
Rot. Bonds6

About [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate (PubChem CID 2354785) has the molecular formula C15H13F2N3O3S and a molecular weight of 353.35 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
PubChem CID2354785
Molecular FormulaC15H13F2N3O3S
Molecular Weight353.35 g/mol
Exact Mass353.06
IUPAC Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCC(=O)Nc2ccc(SC(F)F)cc2)cn1
InChIInChI=1S/C15H13F2N3O3S/c1-9-6-19-12(7-18-9)14(22)23-8-13(21)20-10-2-4-11(5-3-10)24-15(16)17/h2-7,15H,8H2,1H3,(H,20,21)
InChIKeyDBLSHVMUWOUZES-UHFFFAOYSA-N
XLogP2.90
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-cyanoanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2356445
[2-[4-(4-ethoxyphenoxy)anilino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 7950221
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 5-methylpyrazine-2-carboxylate
CID 7760622
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7662678
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2498078
[2-(3-acetamidoanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 7760422
[2-(3-methylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2337979
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7837711
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 3944214
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 7760486
[2-(3-acetylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2337047
trans-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7778054

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate (CID 2354785) is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The canonical SMILES for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate is Cc1cnc(C(=O)OCC(=O)Nc2ccc(SC(F)F)cc2)cn1.
What is the InChIKey of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The InChIKey is DBLSHVMUWOUZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3O3S/c1-9-6-19-12(7-18-9)14(22)23-8-13(21)20-10-2-4-11(5-3-10)24-15(16)17/h2-7,15H,8H2,1H3,(H,20,21).
What are the key properties of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate has a molecular weight of 353.35 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 2354785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).