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

C13H12FNO3S — CID 43303409

IUPACmethyl 5-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2ccc(N)cc2F)o1
InChIInChI=1S/C13H12FNO3S/c1-17-13(16)11-4-3-9(18-11)7-19-12-5-2-8(15)6-10(12)14/h2-6H,7,15H2,1H3
InChIKeyUTDSQRMHXATCBO-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.08
Rot. Bonds4

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

methyl 5-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 43303409) has the molecular formula C13H12FNO3S and a molecular weight of 281.31 g/mol. Its IUPAC name is methyl 5-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-2-carboxylate
PubChem CID43303409
Molecular FormulaC13H12FNO3S
Molecular Weight281.31 g/mol
Exact Mass281.05
IUPAC Namemethyl 5-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2ccc(N)cc2F)o1
InChIInChI=1S/C13H12FNO3S/c1-17-13(16)11-4-3-9(18-11)7-19-12-5-2-8(15)6-10(12)14/h2-6H,7,15H2,1H3
InChIKeyUTDSQRMHXATCBO-UHFFFAOYSA-N
XLogP3.08
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.08
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

5-(2-Amino-phenylsulfanylmethyl)-furan-2-carboxylic acid methyl ester
CID 2796361
3-Fluoro-4-(furan-2-ylmethylsulfanyl)aniline
CID 28979196
Methyl 5-[(2,4-difluorophenyl)sulfamoyl]furan-2-carboxylate
CID 68272553
Methyl 5-(4-amino-3-fluorophenyl)sulfonylfuran-2-carboxylate
CID 172297500
Methyl 5-(4-amino-3-fluorophenyl)sulfanylfuran-2-carboxylate
CID 172297605
[2-[4-(Difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-methylfuran-2-carboxylate
CID 2559790
[2-(4-Methylsulfanylanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
CID 24570312
[(2S)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 5-(methoxymethyl)furan-2-carboxylate
CID 27005435
[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 5-(methoxymethyl)furan-2-carboxylate
CID 27005436
Ethyl 5-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]furan-2-carboxylate
CID 28253542
[1-[4-(Difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 5-(methoxymethyl)furan-2-carboxylate
CID 42923648
Methyl 5-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyloxymethyl]furan-2-carboxylate
CID 42982344

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-2-carboxylate (CID 43303409) is methyl 5-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2ccc(N)cc2F)o1.
What is the InChIKey of methyl 5-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-2-carboxylate?
The InChIKey is UTDSQRMHXATCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3S/c1-17-13(16)11-4-3-9(18-11)7-19-12-5-2-8(15)6-10(12)14/h2-6H,7,15H2,1H3.
What are the key properties of methyl 5-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-2-carboxylate?
methyl 5-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-2-carboxylate has a molecular weight of 281.31 g/mol, XLogP of 3.08, 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]furan-2-carboxylate is sourced from PubChem (CID 43303409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).