ethyl 2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylacetate

C14H16N2O3S — CID 78760511

IUPACethyl 2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)N(CC#N)c1ccccc1
InChIInChI=1S/C14H16N2O3S/c1-2-19-14(18)11-20-10-13(17)16(9-8-15)12-6-4-3-5-7-12/h3-7H,2,9-11H2,1H3
InChIKeyODMCIUJPHWFZKA-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.84
Rot. Bonds7

About ethyl 2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylacetate

ethyl 2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylacetate (PubChem CID 78760511) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is ethyl 2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylacetate
PubChem CID78760511
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Nameethyl 2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)N(CC#N)c1ccccc1
InChIInChI=1S/C14H16N2O3S/c1-2-19-14(18)11-20-10-13(17)16(9-8-15)12-6-4-3-5-7-12/h3-7H,2,9-11H2,1H3
InChIKeyODMCIUJPHWFZKA-UHFFFAOYSA-N
XLogP1.84
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N-(cyanomethyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-phenylacetamide
CID 112777798
2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 81230784
2-[(4-chlorophenyl)methylsulfanyl]-N-(cyanomethyl)-N-phenylacetamide
CID 29432216
2-amino-4-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylbutanoic acid
CID 60919980
N-(cyanomethyl)-2-[1-hydroxypropan-2-yl(methyl)amino]-N-phenylacetamide
CID 104554133
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate
CID 31393130
ethyl 4-[N-(cyanomethyl)-3-methylanilino]-4-oxobutanoate
CID 19439354
ethyl 4-[N-(cyanomethyl)-4-methylsulfanylanilino]-4-oxobutanoate
CID 19439430
2-[[2-[N-(cyanomethyl)anilino]-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79789852
ethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate
CID 4101849
N-(cyanomethyl)-2-[ethyl(2-hydroxyethyl)amino]-N-phenylacetamide
CID 60685943
ethyl 2-[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl]sulfanylacetate
CID 78760483

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylacetate (CID 78760511) is ethyl 2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylacetate is CCOC(=O)CSCC(=O)N(CC#N)c1ccccc1.
What is the InChIKey of ethyl 2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylacetate?
The InChIKey is ODMCIUJPHWFZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-2-19-14(18)11-20-10-13(17)16(9-8-15)12-6-4-3-5-7-12/h3-7H,2,9-11H2,1H3.
What are the key properties of ethyl 2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylacetate?
ethyl 2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylacetate has a molecular weight of 292.36 g/mol, XLogP of 1.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 78760511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).