[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate

C26H22N2O6S — CID 42970808

IUPAC[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccccc2SCC(=O)Nc2cccc(C#N)c2)c(OC)c1
InChIInChI=1S/C26H22N2O6S/c1-32-19-10-11-20(23(13-19)33-2)22(29)15-34-26(31)21-8-3-4-9-24(21)35-16-25(30)28-18-7-5-6-17(12-18)14-27/h3-13H,15-16H2,1-2H3,(H,28,30)
InChIKeyFOOLJEOGICKMDP-UHFFFAOYSA-N
MW490.54 g/mol
LogP4.35
Rot. Bonds10

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

[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 42970808) has the molecular formula C26H22N2O6S and a molecular weight of 490.54 g/mol. Its IUPAC name is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
PubChem CID42970808
Molecular FormulaC26H22N2O6S
Molecular Weight490.54 g/mol
Exact Mass490.12
IUPAC Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccccc2SCC(=O)Nc2cccc(C#N)c2)c(OC)c1
InChIInChI=1S/C26H22N2O6S/c1-32-19-10-11-20(23(13-19)33-2)22(29)15-34-26(31)21-8-3-4-9-24(21)35-16-25(30)28-18-7-5-6-17(12-18)14-27/h3-13H,15-16H2,1-2H3,(H,28,30)
InChIKeyFOOLJEOGICKMDP-UHFFFAOYSA-N
XLogP4.35
TPSA114.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-(2,4-dimethoxyphenyl)-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-(4-fluorophenyl)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106587
[2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate
CID 42104493
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106461
[2-(3-methoxyphenyl)-2-oxoethyl] 2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylbenzoate
CID 87048115
(5-phenyl-1,3-oxazol-2-yl)methyl 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
CID 16507345
[2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 29142837
(2-anilino-2-oxoethyl) 2,4-dimethoxybenzoate
CID 2409406
(1-amino-1-oxopropan-2-yl) 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate
CID 42898886
N-butan-2-yl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide
CID 78773836
(1-cyanoindolizin-2-yl)methyl 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
CID 16616552
2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[2-(ethylamino)-2-oxoethyl]benzamide
CID 9224561

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate (CID 42970808) is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate is COc1ccc(C(=O)COC(=O)c2ccccc2SCC(=O)Nc2cccc(C#N)c2)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is FOOLJEOGICKMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O6S/c1-32-19-10-11-20(23(13-19)33-2)22(29)15-34-26(31)21-8-3-4-9-24(21)35-16-25(30)28-18-7-5-6-17(12-18)14-27/h3-13H,15-16H2,1-2H3,(H,28,30).
What are the key properties of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate?
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 490.54 g/mol, XLogP of 4.35, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 42970808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).