ethyl 2-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-3-carboxylate

C14H14FNO3S — CID 43303656

IUPACethyl 2-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-3-carboxylate
SMILESCCOC(=O)c1ccoc1CSc1ccc(N)cc1F
InChIInChI=1S/C14H14FNO3S/c1-2-18-14(17)10-5-6-19-12(10)8-20-13-4-3-9(16)7-11(13)15/h3-7H,2,8,16H2,1H3
InChIKeyAODYXINYUPJFDP-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.47
Rot. Bonds5

About ethyl 2-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-3-carboxylate

ethyl 2-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-3-carboxylate (PubChem CID 43303656) has the molecular formula C14H14FNO3S and a molecular weight of 295.34 g/mol. Its IUPAC name is ethyl 2-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-3-carboxylate
PubChem CID43303656
Molecular FormulaC14H14FNO3S
Molecular Weight295.34 g/mol
Exact Mass295.07
IUPAC Nameethyl 2-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-3-carboxylate
SMILESCCOC(=O)c1ccoc1CSc1ccc(N)cc1F
InChIInChI=1S/C14H14FNO3S/c1-2-18-14(17)10-5-6-19-12(10)8-20-13-4-3-9(16)7-11(13)15/h3-7H,2,8,16H2,1H3
InChIKeyAODYXINYUPJFDP-UHFFFAOYSA-N
XLogP3.47
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.47
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 ethyl 2-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-3-carboxylate?
The IUPAC name of ethyl 2-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-3-carboxylate (CID 43303656) is ethyl 2-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-3-carboxylate is CCOC(=O)c1ccoc1CSc1ccc(N)cc1F.
What is the InChIKey of ethyl 2-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-3-carboxylate?
The InChIKey is AODYXINYUPJFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO3S/c1-2-18-14(17)10-5-6-19-12(10)8-20-13-4-3-9(16)7-11(13)15/h3-7H,2,8,16H2,1H3.
What are the key properties of ethyl 2-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-3-carboxylate?
ethyl 2-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-3-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-3-carboxylate is sourced from PubChem (CID 43303656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).