[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoate

C18H18F2N2O5S — CID 4044814

IUPAC[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccco1)C(=O)OCC(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C18H18F2N2O5S/c1-28-8-6-13(22-17(24)15-3-2-7-26-15)18(25)27-10-16(23)21-14-9-11(19)4-5-12(14)20/h2-5,7,9,13H,6,8,10H2,1H3,(H,21,23)(H,22,24)
InChIKeyPXTOZRBQODNFCP-UHFFFAOYSA-N
MW412.41 g/mol
LogP2.59
Rot. Bonds9

About [2-(2,5-difluoroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoate

[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoate (PubChem CID 4044814) has the molecular formula C18H18F2N2O5S and a molecular weight of 412.41 g/mol. Its IUPAC name is [2-(2,5-difluoroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoate
PubChem CID4044814
Molecular FormulaC18H18F2N2O5S
Molecular Weight412.41 g/mol
Exact Mass412.09
IUPAC Name[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccco1)C(=O)OCC(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C18H18F2N2O5S/c1-28-8-6-13(22-17(24)15-3-2-7-26-15)18(25)27-10-16(23)21-14-9-11(19)4-5-12(14)20/h2-5,7,9,13H,6,8,10H2,1H3,(H,21,23)(H,22,24)
InChIKeyPXTOZRBQODNFCP-UHFFFAOYSA-N
XLogP2.59
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 2098198
N-[1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 24597987
N-(2,5-difluorophenyl)furan-2-carboxamide
CID 2711385
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 2448157
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 3671251
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 55324115
N-[(2R)-1-[2-[2-(2-fluorophenyl)sulfanylacetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 26615693
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 2097452
N-[(2R)-1-(4-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 2438761
N-[(2S)-1-[2-(4-chlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 7872328
[2-(2,5-dimethylanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 7191259
N-[4-methylsulfanyl-1-oxo-1-[2-(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinyl]butan-2-yl]furan-2-carboxamide
CID 24541020

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoate?
The IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoate (CID 4044814) is [2-(2,5-difluoroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-(2,5-difluoroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for [2-(2,5-difluoroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoate is CSCCC(NC(=O)c1ccco1)C(=O)OCC(=O)Nc1cc(F)ccc1F.
What is the InChIKey of [2-(2,5-difluoroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoate?
The InChIKey is PXTOZRBQODNFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O5S/c1-28-8-6-13(22-17(24)15-3-2-7-26-15)18(25)27-10-16(23)21-14-9-11(19)4-5-12(14)20/h2-5,7,9,13H,6,8,10H2,1H3,(H,21,23)(H,22,24).
What are the key properties of [2-(2,5-difluoroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoate?
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoate has a molecular weight of 412.41 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluoroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 4044814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).