[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate

C20H17FN2O5S — CID 8640252

IUPAC[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)Nc2ccccc2SCC(N)=O)oc2ccc(F)cc12
InChIInChI=1S/C20H17FN2O5S/c1-11-13-8-12(21)6-7-15(13)28-19(11)20(26)27-9-18(25)23-14-4-2-3-5-16(14)29-10-17(22)24/h2-8H,9-10H2,1H3,(H2,22,24)(H,23,25)
InChIKeyNFVDKPIRCAYSAZ-UHFFFAOYSA-N
MW416.43 g/mol
LogP3.25
Rot. Bonds7

About [2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate

[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 8640252) has the molecular formula C20H17FN2O5S and a molecular weight of 416.43 g/mol. Its IUPAC name is [2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
PubChem CID8640252
Molecular FormulaC20H17FN2O5S
Molecular Weight416.43 g/mol
Exact Mass416.08
IUPAC Name[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)Nc2ccccc2SCC(N)=O)oc2ccc(F)cc12
InChIInChI=1S/C20H17FN2O5S/c1-11-13-8-12(21)6-7-15(13)28-19(11)20(26)27-9-18(25)23-14-4-2-3-5-16(14)29-10-17(22)24/h2-8H,9-10H2,1H3,(H2,22,24)(H,23,25)
InChIKeyNFVDKPIRCAYSAZ-UHFFFAOYSA-N
XLogP3.25
TPSA111.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 3458464
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8554370
[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 41460242
[2-(2-methylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2653255
[2-(3-fluoroanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2666924
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-dibenzofuran-2-yloxyacetamide
CID 46671265
[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 9415076
[2-(4-fluoroanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7270348
[2-(butylcarbamoylamino)-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8950502
[2-(2-methylsulfonylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 8739001
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 16506341
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7292191

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate (CID 8640252) is [2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OCC(=O)Nc2ccccc2SCC(N)=O)oc2ccc(F)cc12.
What is the InChIKey of [2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is NFVDKPIRCAYSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O5S/c1-11-13-8-12(21)6-7-15(13)28-19(11)20(26)27-9-18(25)23-14-4-2-3-5-16(14)29-10-17(22)24/h2-8H,9-10H2,1H3,(H2,22,24)(H,23,25).
What are the key properties of [2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 416.43 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8640252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).