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

C15H13F2NO4S — CID 2559790

IUPAC[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-methylfuran-2-carboxylate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccc(SC(F)F)cc2)o1
InChIInChI=1S/C15H13F2NO4S/c1-9-2-7-12(22-9)14(20)21-8-13(19)18-10-3-5-11(6-4-10)23-15(16)17/h2-7,15H,8H2,1H3,(H,18,19)
InChIKeyQYWJFSXBILVDFP-UHFFFAOYSA-N
MW341.34 g/mol
LogP3.70
Rot. Bonds6

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

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-methylfuran-2-carboxylate (PubChem CID 2559790) has the molecular formula C15H13F2NO4S and a molecular weight of 341.34 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-methylfuran-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-methylfuran-2-carboxylate
PubChem CID2559790
Molecular FormulaC15H13F2NO4S
Molecular Weight341.34 g/mol
Exact Mass341.05
IUPAC Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-methylfuran-2-carboxylate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccc(SC(F)F)cc2)o1
InChIInChI=1S/C15H13F2NO4S/c1-9-2-7-12(22-9)14(20)21-8-13(19)18-10-3-5-11(6-4-10)23-15(16)17/h2-7,15H,8H2,1H3,(H,18,19)
InChIKeyQYWJFSXBILVDFP-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

Analyze [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-methylfuran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-methylfuran-2-carboxylate?
The IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-methylfuran-2-carboxylate (CID 2559790) is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-methylfuran-2-carboxylate.
What is the SMILES notation for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-methylfuran-2-carboxylate?
The canonical SMILES for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-methylfuran-2-carboxylate is Cc1ccc(C(=O)OCC(=O)Nc2ccc(SC(F)F)cc2)o1.
What is the InChIKey of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-methylfuran-2-carboxylate?
The InChIKey is QYWJFSXBILVDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO4S/c1-9-2-7-12(22-9)14(20)21-8-13(19)18-10-3-5-11(6-4-10)23-15(16)17/h2-7,15H,8H2,1H3,(H,18,19).
What are the key properties of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-methylfuran-2-carboxylate?
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-methylfuran-2-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] 5-methylfuran-2-carboxylate is sourced from PubChem (CID 2559790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).