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

C14H14FNO3S — CID 43303410

IUPACmethyl 5-[(4-amino-2-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CSc2ccc(N)cc2F)oc1C
InChIInChI=1S/C14H14FNO3S/c1-8-11(14(17)18-2)6-10(19-8)7-20-13-4-3-9(16)5-12(13)15/h3-6H,7,16H2,1-2H3
InChIKeyIMZMFYDCAJVKLL-UHFFFAOYSA-N
MW295.33 g/mol
LogP3.39
Rot. Bonds4

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

methyl 5-[(4-amino-2-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylate (PubChem CID 43303410) has the molecular formula C14H14FNO3S and a molecular weight of 295.33 g/mol. Its IUPAC name is methyl 5-[(4-amino-2-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-amino-2-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylate
PubChem CID43303410
Molecular FormulaC14H14FNO3S
Molecular Weight295.33 g/mol
Exact Mass295.07
IUPAC Namemethyl 5-[(4-amino-2-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CSc2ccc(N)cc2F)oc1C
InChIInChI=1S/C14H14FNO3S/c1-8-11(14(17)18-2)6-10(19-8)7-20-13-4-3-9(16)5-12(13)15/h3-6H,7,16H2,1-2H3
InChIKeyIMZMFYDCAJVKLL-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 ≤ 500295.33
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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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-amino-2-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[(4-amino-2-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylate (CID 43303410) is methyl 5-[(4-amino-2-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[(4-amino-2-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[(4-amino-2-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(CSc2ccc(N)cc2F)oc1C.
What is the InChIKey of methyl 5-[(4-amino-2-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylate?
The InChIKey is IMZMFYDCAJVKLL-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(16)5-12(13)15/h3-6H,7,16H2,1-2H3.
What are the key properties of methyl 5-[(4-amino-2-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylate?
methyl 5-[(4-amino-2-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylate has a molecular weight of 295.33 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-[(4-amino-2-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 43303410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).