[2-(4-fluorophenyl)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate

C24H17FN2O4S — CID 42106587

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
SMILESN#Cc1cccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C24H17FN2O4S/c25-18-10-8-17(9-11-18)21(28)14-31-24(30)20-6-1-2-7-22(20)32-15-23(29)27-19-5-3-4-16(12-19)13-26/h1-12H,14-15H2,(H,27,29)
InChIKeyQDTYAXRUTAFTNH-UHFFFAOYSA-N
MW448.48 g/mol
LogP4.47
Rot. Bonds8

About [2-(4-fluorophenyl)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate

[2-(4-fluorophenyl)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 42106587) has the molecular formula C24H17FN2O4S and a molecular weight of 448.48 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
PubChem CID42106587
Molecular FormulaC24H17FN2O4S
Molecular Weight448.48 g/mol
Exact Mass448.09
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
SMILESN#Cc1cccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C24H17FN2O4S/c25-18-10-8-17(9-11-18)21(28)14-31-24(30)20-6-1-2-7-22(20)32-15-23(29)27-19-5-3-4-16(12-19)13-26/h1-12H,14-15H2,(H,27,29)
InChIKeyQDTYAXRUTAFTNH-UHFFFAOYSA-N
XLogP4.47
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(4-fluorophenyl)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate with MolForge

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Related Compounds

[2-(3-methoxyanilino)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106602
2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)benzamide
CID 112760767
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
CID 42970808
[2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 29142837
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106461
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
CID 46621528
[2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate
CID 42104493
(1-cyanoindolizin-2-yl)methyl 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
CID 16616552
(5-phenyl-1,3-oxazol-2-yl)methyl 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
CID 16507345
N-benzyl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide
CID 9336970
N-butan-2-yl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide
CID 78773836
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 42114273

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate (CID 42106587) is [2-(4-fluorophenyl)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate is N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)c2ccc(F)cc2)c1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is QDTYAXRUTAFTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN2O4S/c25-18-10-8-17(9-11-18)21(28)14-31-24(30)20-6-1-2-7-22(20)32-15-23(29)27-19-5-3-4-16(12-19)13-26/h1-12H,14-15H2,(H,27,29).
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate?
[2-(4-fluorophenyl)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 448.48 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 42106587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).