[(2S)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 5-(methoxymethyl)furan-2-carboxylate

C17H17F2NO5S — CID 27005435

IUPAC[(2S)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 5-(methoxymethyl)furan-2-carboxylate
SMILESCOCc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(SC(F)F)cc2)o1
InChIInChI=1S/C17H17F2NO5S/c1-10(24-16(22)14-8-5-12(25-14)9-23-2)15(21)20-11-3-6-13(7-4-11)26-17(18)19/h3-8,10,17H,9H2,1-2H3,(H,20,21)/t10-/m0/s1
InChIKeyFBZWRELUSMRFMV-JTQLQIEISA-N
MW385.39 g/mol
LogP3.92
Rot. Bonds8

About [(2S)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 5-(methoxymethyl)furan-2-carboxylate

[(2S)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 5-(methoxymethyl)furan-2-carboxylate (PubChem CID 27005435) has the molecular formula C17H17F2NO5S and a molecular weight of 385.39 g/mol. Its IUPAC name is [(2S)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 5-(methoxymethyl)furan-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 5-(methoxymethyl)furan-2-carboxylate
PubChem CID27005435
Molecular FormulaC17H17F2NO5S
Molecular Weight385.39 g/mol
Exact Mass385.08
IUPAC Name[(2S)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 5-(methoxymethyl)furan-2-carboxylate
SMILESCOCc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(SC(F)F)cc2)o1
InChIInChI=1S/C17H17F2NO5S/c1-10(24-16(22)14-8-5-12(25-14)9-23-2)15(21)20-11-3-6-13(7-4-11)26-17(18)19/h3-8,10,17H,9H2,1-2H3,(H,20,21)/t10-/m0/s1
InChIKeyFBZWRELUSMRFMV-JTQLQIEISA-N
XLogP3.92
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 5-(methoxymethyl)furan-2-carboxylate?
The IUPAC name of [(2S)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 5-(methoxymethyl)furan-2-carboxylate (CID 27005435) is [(2S)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 5-(methoxymethyl)furan-2-carboxylate.
What is the SMILES notation for [(2S)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 5-(methoxymethyl)furan-2-carboxylate?
The canonical SMILES for [(2S)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 5-(methoxymethyl)furan-2-carboxylate is COCc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(SC(F)F)cc2)o1.
What is the InChIKey of [(2S)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 5-(methoxymethyl)furan-2-carboxylate?
The InChIKey is FBZWRELUSMRFMV-JTQLQIEISA-N. The full InChI is InChI=1S/C17H17F2NO5S/c1-10(24-16(22)14-8-5-12(25-14)9-23-2)15(21)20-11-3-6-13(7-4-11)26-17(18)19/h3-8,10,17H,9H2,1-2H3,(H,20,21)/t10-/m0/s1.
What are the key properties of [(2S)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 5-(methoxymethyl)furan-2-carboxylate?
[(2S)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 5-(methoxymethyl)furan-2-carboxylate has a molecular weight of 385.39 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 5-(methoxymethyl)furan-2-carboxylate is sourced from PubChem (CID 27005435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).