pyridin-2-ylsulfanyl 5-[(4-fluorophenyl)methyl]furan-2-carboxylate

C17H12FNO3S — CID 57424167

IUPACpyridin-2-ylsulfanyl 5-[(4-fluorophenyl)methyl]furan-2-carboxylate
SMILESO=C(OSc1ccccn1)c1ccc(Cc2ccc(F)cc2)o1
InChIInChI=1S/C17H12FNO3S/c18-13-6-4-12(5-7-13)11-14-8-9-15(21-14)17(20)22-23-16-3-1-2-10-19-16/h1-10H,11H2
InChIKeyKYMSIPLJMRWYPR-UHFFFAOYSA-N
MW329.35 g/mol
LogP4.27
Rot. Bonds5

About pyridin-2-ylsulfanyl 5-[(4-fluorophenyl)methyl]furan-2-carboxylate

pyridin-2-ylsulfanyl 5-[(4-fluorophenyl)methyl]furan-2-carboxylate (PubChem CID 57424167) has the molecular formula C17H12FNO3S and a molecular weight of 329.35 g/mol. Its IUPAC name is pyridin-2-ylsulfanyl 5-[(4-fluorophenyl)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namepyridin-2-ylsulfanyl 5-[(4-fluorophenyl)methyl]furan-2-carboxylate
PubChem CID57424167
Molecular FormulaC17H12FNO3S
Molecular Weight329.35 g/mol
Exact Mass329.05
IUPAC Namepyridin-2-ylsulfanyl 5-[(4-fluorophenyl)methyl]furan-2-carboxylate
SMILESO=C(OSc1ccccn1)c1ccc(Cc2ccc(F)cc2)o1
InChIInChI=1S/C17H12FNO3S/c18-13-6-4-12(5-7-13)11-14-8-9-15(21-14)17(20)22-23-16-3-1-2-10-19-16/h1-10H,11H2
InChIKeyKYMSIPLJMRWYPR-UHFFFAOYSA-N
XLogP4.27
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylsulfanyl 5-[(4-fluorophenyl)methyl]furan-2-carboxylate?
The IUPAC name of pyridin-2-ylsulfanyl 5-[(4-fluorophenyl)methyl]furan-2-carboxylate (CID 57424167) is pyridin-2-ylsulfanyl 5-[(4-fluorophenyl)methyl]furan-2-carboxylate.
What is the SMILES notation for pyridin-2-ylsulfanyl 5-[(4-fluorophenyl)methyl]furan-2-carboxylate?
The canonical SMILES for pyridin-2-ylsulfanyl 5-[(4-fluorophenyl)methyl]furan-2-carboxylate is O=C(OSc1ccccn1)c1ccc(Cc2ccc(F)cc2)o1.
What is the InChIKey of pyridin-2-ylsulfanyl 5-[(4-fluorophenyl)methyl]furan-2-carboxylate?
The InChIKey is KYMSIPLJMRWYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FNO3S/c18-13-6-4-12(5-7-13)11-14-8-9-15(21-14)17(20)22-23-16-3-1-2-10-19-16/h1-10H,11H2.
What are the key properties of pyridin-2-ylsulfanyl 5-[(4-fluorophenyl)methyl]furan-2-carboxylate?
pyridin-2-ylsulfanyl 5-[(4-fluorophenyl)methyl]furan-2-carboxylate has a molecular weight of 329.35 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylsulfanyl 5-[(4-fluorophenyl)methyl]furan-2-carboxylate is sourced from PubChem (CID 57424167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).