[2-(4-methylsulfanylanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate

C21H18FNO5S — CID 24570312

IUPAC[2-(4-methylsulfanylanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
SMILESCSc1ccc(NC(=O)COC(=O)c2ccc(COc3ccc(F)cc3)o2)cc1
InChIInChI=1S/C21H18FNO5S/c1-29-18-9-4-15(5-10-18)23-20(24)13-27-21(25)19-11-8-17(28-19)12-26-16-6-2-14(22)3-7-16/h2-11H,12-13H2,1H3,(H,23,24)
InChIKeyDASRCTAQQMHOQV-UHFFFAOYSA-N
MW415.44 g/mol
LogP4.52
Rot. Bonds8

About [2-(4-methylsulfanylanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate

[2-(4-methylsulfanylanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate (PubChem CID 24570312) has the molecular formula C21H18FNO5S and a molecular weight of 415.44 g/mol. Its IUPAC name is [2-(4-methylsulfanylanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate.

Molecular Properties

Compound Name[2-(4-methylsulfanylanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
PubChem CID24570312
Molecular FormulaC21H18FNO5S
Molecular Weight415.44 g/mol
Exact Mass415.09
IUPAC Name[2-(4-methylsulfanylanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
SMILESCSc1ccc(NC(=O)COC(=O)c2ccc(COc3ccc(F)cc3)o2)cc1
InChIInChI=1S/C21H18FNO5S/c1-29-18-9-4-15(5-10-18)23-20(24)13-27-21(25)19-11-8-17(28-19)12-26-16-6-2-14(22)3-7-16/h2-11H,12-13H2,1H3,(H,23,24)
InChIKeyDASRCTAQQMHOQV-UHFFFAOYSA-N
XLogP4.52
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfanylanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate?
The IUPAC name of [2-(4-methylsulfanylanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate (CID 24570312) is [2-(4-methylsulfanylanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate.
What is the SMILES notation for [2-(4-methylsulfanylanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate?
The canonical SMILES for [2-(4-methylsulfanylanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate is CSc1ccc(NC(=O)COC(=O)c2ccc(COc3ccc(F)cc3)o2)cc1.
What is the InChIKey of [2-(4-methylsulfanylanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate?
The InChIKey is DASRCTAQQMHOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO5S/c1-29-18-9-4-15(5-10-18)23-20(24)13-27-21(25)19-11-8-17(28-19)12-26-16-6-2-14(22)3-7-16/h2-11H,12-13H2,1H3,(H,23,24).
What are the key properties of [2-(4-methylsulfanylanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate?
[2-(4-methylsulfanylanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate has a molecular weight of 415.44 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylsulfanylanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate is sourced from PubChem (CID 24570312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).