[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate

C14H13F2N3O4S — CID 2405847

IUPAC[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate
SMILESO=C1CC=C(C(=O)OCC(=O)Nc2ccc(SC(F)F)cc2)NN1
InChIInChI=1S/C14H13F2N3O4S/c15-14(16)24-9-3-1-8(2-4-9)17-12(21)7-23-13(22)10-5-6-11(20)19-18-10/h1-5,14,18H,6-7H2,(H,17,21)(H,19,20)
InChIKeyFQMAPEWPLUZBIR-UHFFFAOYSA-N
MW357.34 g/mol
LogP1.39
Rot. Bonds6

About [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate (PubChem CID 2405847) has the molecular formula C14H13F2N3O4S and a molecular weight of 357.34 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate
PubChem CID2405847
Molecular FormulaC14H13F2N3O4S
Molecular Weight357.34 g/mol
Exact Mass357.06
IUPAC Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate
SMILESO=C1CC=C(C(=O)OCC(=O)Nc2ccc(SC(F)F)cc2)NN1
InChIInChI=1S/C14H13F2N3O4S/c15-14(16)24-9-3-1-8(2-4-9)17-12(21)7-23-13(22)10-5-6-11(20)19-18-10/h1-5,14,18H,6-7H2,(H,17,21)(H,19,20)
InChIKeyFQMAPEWPLUZBIR-UHFFFAOYSA-N
XLogP1.39
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate?
The IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate (CID 2405847) is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate.
What is the SMILES notation for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate?
The canonical SMILES for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate is O=C1CC=C(C(=O)OCC(=O)Nc2ccc(SC(F)F)cc2)NN1.
What is the InChIKey of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate?
The InChIKey is FQMAPEWPLUZBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N3O4S/c15-14(16)24-9-3-1-8(2-4-9)17-12(21)7-23-13(22)10-5-6-11(20)19-18-10/h1-5,14,18H,6-7H2,(H,17,21)(H,19,20).
What are the key properties of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate?
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate has a molecular weight of 357.34 g/mol, XLogP of 1.39, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate is sourced from PubChem (CID 2405847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).