[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate

C15H13F2NO4S — CID 7662678

IUPAC[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate
SMILESCc1occc1C(=O)OCC(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C15H13F2NO4S/c1-9-12(6-7-21-9)14(20)22-8-13(19)18-10-2-4-11(5-3-10)23-15(16)17/h2-7,15H,8H2,1H3,(H,18,19)
InChIKeyPWBSOOBGSJARCX-UHFFFAOYSA-N
MW341.34 g/mol
LogP3.70
Rot. Bonds6

About [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate (PubChem CID 7662678) has the molecular formula C15H13F2NO4S and a molecular weight of 341.34 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate
PubChem CID7662678
Molecular FormulaC15H13F2NO4S
Molecular Weight341.34 g/mol
Exact Mass341.05
IUPAC Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate
SMILESCc1occc1C(=O)OCC(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C15H13F2NO4S/c1-9-12(6-7-21-9)14(20)22-8-13(19)18-10-2-4-11(5-3-10)23-15(16)17/h2-7,15H,8H2,1H3,(H,18,19)
InChIKeyPWBSOOBGSJARCX-UHFFFAOYSA-N
XLogP3.70
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] furan-2-carboxylate
CID 2354784
[2-(4-carbamoylanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7662936
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-methylfuran-3-carboxylate
CID 3900377
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7837711
trans-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7778054
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2354785
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 27625804
[2-(furan-2-ylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
CID 2099371
[2-(3-ethylanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8967009
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8543856
[2-(3-cyanoanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8966209
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 16518454

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate?
The IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate (CID 7662678) is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate.
What is the SMILES notation for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate?
The canonical SMILES for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate is Cc1occc1C(=O)OCC(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate?
The InChIKey is PWBSOOBGSJARCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO4S/c1-9-12(6-7-21-9)14(20)22-8-13(19)18-10-2-4-11(5-3-10)23-15(16)17/h2-7,15H,8H2,1H3,(H,18,19).
What are the key properties of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate?
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate has a molecular weight of 341.34 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate is sourced from PubChem (CID 7662678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).