2-[2-(2-cyano-3-ethylsulfanylanilino)ethoxy]acetamide

C13H17N3O2S — CID 106236970

IUPAC2-[2-(2-cyano-3-ethylsulfanylanilino)ethoxy]acetamide
SMILESCCSc1cccc(NCCOCC(N)=O)c1C#N
InChIInChI=1S/C13H17N3O2S/c1-2-19-12-5-3-4-11(10(12)8-14)16-6-7-18-9-13(15)17/h3-5,16H,2,6-7,9H2,1H3,(H2,15,17)
InChIKeyYWBWBSVNMOJTLI-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.58
Rot. Bonds8

About 2-[2-(2-cyano-3-ethylsulfanylanilino)ethoxy]acetamide

2-[2-(2-cyano-3-ethylsulfanylanilino)ethoxy]acetamide (PubChem CID 106236970) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 2-[2-(2-cyano-3-ethylsulfanylanilino)ethoxy]acetamide.

Molecular Properties

Compound Name2-[2-(2-cyano-3-ethylsulfanylanilino)ethoxy]acetamide
PubChem CID106236970
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name2-[2-(2-cyano-3-ethylsulfanylanilino)ethoxy]acetamide
SMILESCCSc1cccc(NCCOCC(N)=O)c1C#N
InChIInChI=1S/C13H17N3O2S/c1-2-19-12-5-3-4-11(10(12)8-14)16-6-7-18-9-13(15)17/h3-5,16H,2,6-7,9H2,1H3,(H2,15,17)
InChIKeyYWBWBSVNMOJTLI-UHFFFAOYSA-N
XLogP1.58
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-bromo-2-cyanoanilino)ethoxy]acetamide
CID 106236951
2-[2-(2-cyano-3-methylsulfanylanilino)ethoxy]acetic acid
CID 113385439
2-ethylsulfanyl-6-[2-(2-hydroxypropylamino)ethylamino]benzonitrile
CID 104594365
2-[2-(2-amino-3-methylanilino)ethoxy]acetamide
CID 106234418
2-ethylsulfanyl-6-(2H-tetrazol-5-ylmethylamino)benzonitrile
CID 113385947
2-(3-cyclopentylpropylamino)-6-ethylsulfanylbenzonitrile
CID 106011541
2-ethylsulfanyl-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile
CID 106105144
methyl 2-cyano-3-ethylsulfanylbenzoate
CID 91876242
2-ethylsulfanyl-6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]benzonitrile
CID 106246025
2-[2-(2-amino-3-fluoroanilino)ethoxy]acetamide
CID 106234436
2-[2-(2-cyano-4-fluoroanilino)ethoxy]acetamide
CID 106236966
2-ethylsulfanyl-6-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzonitrile
CID 106034672

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-cyano-3-ethylsulfanylanilino)ethoxy]acetamide?
The IUPAC name of 2-[2-(2-cyano-3-ethylsulfanylanilino)ethoxy]acetamide (CID 106236970) is 2-[2-(2-cyano-3-ethylsulfanylanilino)ethoxy]acetamide.
What is the SMILES notation for 2-[2-(2-cyano-3-ethylsulfanylanilino)ethoxy]acetamide?
The canonical SMILES for 2-[2-(2-cyano-3-ethylsulfanylanilino)ethoxy]acetamide is CCSc1cccc(NCCOCC(N)=O)c1C#N.
What is the InChIKey of 2-[2-(2-cyano-3-ethylsulfanylanilino)ethoxy]acetamide?
The InChIKey is YWBWBSVNMOJTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-2-19-12-5-3-4-11(10(12)8-14)16-6-7-18-9-13(15)17/h3-5,16H,2,6-7,9H2,1H3,(H2,15,17).
What are the key properties of 2-[2-(2-cyano-3-ethylsulfanylanilino)ethoxy]acetamide?
2-[2-(2-cyano-3-ethylsulfanylanilino)ethoxy]acetamide has a molecular weight of 279.37 g/mol, XLogP of 1.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-cyano-3-ethylsulfanylanilino)ethoxy]acetamide is sourced from PubChem (CID 106236970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).