[2-(3-methoxyanilino)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate

C25H21N3O5S — CID 42106602

IUPAC[2-(3-methoxyanilino)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
SMILESCOc1cccc(NC(=O)COC(=O)c2ccccc2SCC(=O)Nc2cccc(C#N)c2)c1
InChIInChI=1S/C25H21N3O5S/c1-32-20-9-5-8-19(13-20)27-23(29)15-33-25(31)21-10-2-3-11-22(21)34-16-24(30)28-18-7-4-6-17(12-18)14-26/h2-13H,15-16H2,1H3,(H,27,29)(H,28,30)
InChIKeyZAKSPUQWJFWKKL-UHFFFAOYSA-N
MW475.53 g/mol
LogP4.09
Rot. Bonds9

About [2-(3-methoxyanilino)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate

[2-(3-methoxyanilino)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 42106602) has the molecular formula C25H21N3O5S and a molecular weight of 475.53 g/mol. Its IUPAC name is [2-(3-methoxyanilino)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-(3-methoxyanilino)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
PubChem CID42106602
Molecular FormulaC25H21N3O5S
Molecular Weight475.53 g/mol
Exact Mass475.12
IUPAC Name[2-(3-methoxyanilino)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
SMILESCOc1cccc(NC(=O)COC(=O)c2ccccc2SCC(=O)Nc2cccc(C#N)c2)c1
InChIInChI=1S/C25H21N3O5S/c1-32-20-9-5-8-19(13-20)27-23(29)15-33-25(31)21-10-2-3-11-22(21)34-16-24(30)28-18-7-4-6-17(12-18)14-26/h2-13H,15-16H2,1H3,(H,27,29)(H,28,30)
InChIKeyZAKSPUQWJFWKKL-UHFFFAOYSA-N
XLogP4.09
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
CID 42970808
[2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate
CID 42104493
[2-(4-fluorophenyl)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106587
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106461
(1-amino-1-oxopropan-2-yl) 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate
CID 42898886
[2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 29142837
[2-(3-methoxyanilino)-2-oxoethyl] 2-fluorobenzoate
CID 2427280
2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)benzamide
CID 112760767
N-butan-2-yl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide
CID 78773836
[2-(3-methoxyphenyl)-2-oxoethyl] 2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylbenzoate
CID 87048115
(1-cyanoindolizin-2-yl)methyl 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
CID 16616552
(2-anilino-2-oxoethyl) 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106297

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate (CID 42106602) is [2-(3-methoxyanilino)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [2-(3-methoxyanilino)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [2-(3-methoxyanilino)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate is COc1cccc(NC(=O)COC(=O)c2ccccc2SCC(=O)Nc2cccc(C#N)c2)c1.
What is the InChIKey of [2-(3-methoxyanilino)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is ZAKSPUQWJFWKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5S/c1-32-20-9-5-8-19(13-20)27-23(29)15-33-25(31)21-10-2-3-11-22(21)34-16-24(30)28-18-7-4-6-17(12-18)14-26/h2-13H,15-16H2,1H3,(H,27,29)(H,28,30).
What are the key properties of [2-(3-methoxyanilino)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate?
[2-(3-methoxyanilino)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 475.53 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyanilino)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 42106602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).