[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-naphthalen-2-yloxyacetate

C22H18N2O4S — CID 7843288

IUPAC[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-naphthalen-2-yloxyacetate
SMILESN#CCSc1ccccc1NC(=O)COC(=O)COc1ccc2ccccc2c1
InChIInChI=1S/C22H18N2O4S/c23-11-12-29-20-8-4-3-7-19(20)24-21(25)14-28-22(26)15-27-18-10-9-16-5-1-2-6-17(16)13-18/h1-10,13H,12,14-15H2,(H,24,25)
InChIKeyFXLGDRXJKHPJQF-UHFFFAOYSA-N
MW406.46 g/mol
LogP4.02
Rot. Bonds8

About [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-naphthalen-2-yloxyacetate

[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-naphthalen-2-yloxyacetate (PubChem CID 7843288) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-naphthalen-2-yloxyacetate.

Molecular Properties

Compound Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-naphthalen-2-yloxyacetate
PubChem CID7843288
Molecular FormulaC22H18N2O4S
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-naphthalen-2-yloxyacetate
SMILESN#CCSc1ccccc1NC(=O)COC(=O)COc1ccc2ccccc2c1
InChIInChI=1S/C22H18N2O4S/c23-11-12-29-20-8-4-3-7-19(20)24-21(25)14-28-22(26)15-27-18-10-9-16-5-1-2-6-17(16)13-18/h1-10,13H,12,14-15H2,(H,24,25)
InChIKeyFXLGDRXJKHPJQF-UHFFFAOYSA-N
XLogP4.02
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chloro-3-methylphenoxy)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 2594661
[2-(2-methylanilino)-2-oxoethyl] 2-naphthalen-2-yloxyacetate
CID 7843327
N-(2-methylsulfanylphenyl)-2-naphthalen-2-yloxyacetamide
CID 4805358
methyl 4-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethoxy]benzoate
CID 7965502
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7704149
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 8613242
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 7724935
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] cyclobutanecarboxylate
CID 7717374
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536179
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 8905852
4-O-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239639
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306369

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-naphthalen-2-yloxyacetate?
The IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-naphthalen-2-yloxyacetate (CID 7843288) is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-naphthalen-2-yloxyacetate.
What is the SMILES notation for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-naphthalen-2-yloxyacetate?
The canonical SMILES for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-naphthalen-2-yloxyacetate is N#CCSc1ccccc1NC(=O)COC(=O)COc1ccc2ccccc2c1.
What is the InChIKey of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-naphthalen-2-yloxyacetate?
The InChIKey is FXLGDRXJKHPJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4S/c23-11-12-29-20-8-4-3-7-19(20)24-21(25)14-28-22(26)15-27-18-10-9-16-5-1-2-6-17(16)13-18/h1-10,13H,12,14-15H2,(H,24,25).
What are the key properties of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-naphthalen-2-yloxyacetate?
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-naphthalen-2-yloxyacetate has a molecular weight of 406.46 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-naphthalen-2-yloxyacetate is sourced from PubChem (CID 7843288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).