methyl 5-[(2-amino-4-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylate

C14H14FNO3S — CID 43303959

IUPACmethyl 5-[(2-amino-4-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CSc2ccc(F)cc2N)oc1C
InChIInChI=1S/C14H14FNO3S/c1-8-11(14(17)18-2)6-10(19-8)7-20-13-4-3-9(15)5-12(13)16/h3-6H,7,16H2,1-2H3
InChIKeyUDSPYVNCKJINLJ-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.39
Rot. Bonds4

About methyl 5-[(2-amino-4-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylate

methyl 5-[(2-amino-4-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylate (PubChem CID 43303959) has the molecular formula C14H14FNO3S and a molecular weight of 295.34 g/mol. Its IUPAC name is methyl 5-[(2-amino-4-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-amino-4-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylate
PubChem CID43303959
Molecular FormulaC14H14FNO3S
Molecular Weight295.34 g/mol
Exact Mass295.07
IUPAC Namemethyl 5-[(2-amino-4-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CSc2ccc(F)cc2N)oc1C
InChIInChI=1S/C14H14FNO3S/c1-8-11(14(17)18-2)6-10(19-8)7-20-13-4-3-9(15)5-12(13)16/h3-6H,7,16H2,1-2H3
InChIKeyUDSPYVNCKJINLJ-UHFFFAOYSA-N
XLogP3.39
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Methyl 5-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]-2-methylfuran-3-carboxylate
CID 8265458
Methyl 5-[[2-(3-fluoroanilino)-2-oxoethyl]sulfanylmethyl]-2-methylfuran-3-carboxylate
CID 8265609
Methyl 5-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylmethyl]-2-methylfuran-3-carboxylate
CID 8265625
Methyl 5-[[2-(3,4-difluoroanilino)-2-oxoethyl]sulfanylmethyl]-2-methylfuran-3-carboxylate
CID 8265853
Methyl 5-[[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylmethyl]-2-methylfuran-3-carboxylate
CID 8265869
Methyl 5-[[2-(2,6-difluoroanilino)-2-oxoethyl]sulfanylmethyl]-2-methylfuran-3-carboxylate
CID 8265882
5-Fluoro-2-(furan-2-ylmethylsulfanyl)aniline
CID 28979200
Methyl 4-[(2-fluorophenyl)sulfamoyl]-2,5-dimethylfuran-3-carboxylate
CID 39824514
Methyl 5-[[3-(2-fluoroanilino)-3-oxopropyl]sulfanylmethyl]-2-methylfuran-3-carboxylate
CID 40011115
Methyl 4-[(4-fluorophenyl)sulfamoyl]-2,5-dimethylfuran-3-carboxylate
CID 40070796
2-[(5-Methylfuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline
CID 43251164
Methyl 5-[(4-amino-2-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylate
CID 43303410

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-amino-4-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[(2-amino-4-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylate (CID 43303959) is methyl 5-[(2-amino-4-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[(2-amino-4-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[(2-amino-4-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(CSc2ccc(F)cc2N)oc1C.
What is the InChIKey of methyl 5-[(2-amino-4-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylate?
The InChIKey is UDSPYVNCKJINLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO3S/c1-8-11(14(17)18-2)6-10(19-8)7-20-13-4-3-9(15)5-12(13)16/h3-6H,7,16H2,1-2H3.
What are the key properties of methyl 5-[(2-amino-4-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylate?
methyl 5-[(2-amino-4-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-amino-4-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 43303959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).