[2-(2-cyanoanilino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate

C18H14F2N2O3S — CID 8821620

IUPAC[2-(2-cyanoanilino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate
SMILESN#Cc1ccccc1NC(=O)COC(=O)CCSc1ccc(F)c(F)c1
InChIInChI=1S/C18H14F2N2O3S/c19-14-6-5-13(9-15(14)20)26-8-7-18(24)25-11-17(23)22-16-4-2-1-3-12(16)10-21/h1-6,9H,7-8,11H2,(H,22,23)
InChIKeyYPIBHEYHRKSJNB-UHFFFAOYSA-N
MW376.38 g/mol
LogP3.50
Rot. Bonds7

About [2-(2-cyanoanilino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate

[2-(2-cyanoanilino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate (PubChem CID 8821620) has the molecular formula C18H14F2N2O3S and a molecular weight of 376.38 g/mol. Its IUPAC name is [2-(2-cyanoanilino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-(2-cyanoanilino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate
PubChem CID8821620
Molecular FormulaC18H14F2N2O3S
Molecular Weight376.38 g/mol
Exact Mass376.07
IUPAC Name[2-(2-cyanoanilino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate
SMILESN#Cc1ccccc1NC(=O)COC(=O)CCSc1ccc(F)c(F)c1
InChIInChI=1S/C18H14F2N2O3S/c19-14-6-5-13(9-15(14)20)26-8-7-18(24)25-11-17(23)22-16-4-2-1-3-12(16)10-21/h1-6,9H,7-8,11H2,(H,22,23)
InChIKeyYPIBHEYHRKSJNB-UHFFFAOYSA-N
XLogP3.50
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate
CID 8821822
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2583455
[2-(2-cyanoanilino)-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate
CID 7701692
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 35577296
[2-(2-cyanoanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619878
[2-(2-bromoanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7651165
[2-(2-ethylanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840983
[2-(2-cyanoanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 7382609
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate
CID 8821915
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate
CID 8821591
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8854773
[2-(2,4-dichloroanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7651131

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate?
The IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate (CID 8821620) is [2-(2-cyanoanilino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-(2-cyanoanilino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate?
The canonical SMILES for [2-(2-cyanoanilino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate is N#Cc1ccccc1NC(=O)COC(=O)CCSc1ccc(F)c(F)c1.
What is the InChIKey of [2-(2-cyanoanilino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate?
The InChIKey is YPIBHEYHRKSJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N2O3S/c19-14-6-5-13(9-15(14)20)26-8-7-18(24)25-11-17(23)22-16-4-2-1-3-12(16)10-21/h1-6,9H,7-8,11H2,(H,22,23).
What are the key properties of [2-(2-cyanoanilino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate?
[2-(2-cyanoanilino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate has a molecular weight of 376.38 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoanilino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 8821620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).