ethyl 3-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate

C13H14N2O3S — CID 39945920

IUPACethyl 3-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSCC#N)c1
InChIInChI=1S/C13H14N2O3S/c1-2-18-13(17)10-4-3-5-11(8-10)15-12(16)9-19-7-6-14/h3-5,8H,2,7,9H2,1H3,(H,15,16)
InChIKeyYJNGDDHZASYFOI-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.06
Rot. Bonds6

About ethyl 3-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate

ethyl 3-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate (PubChem CID 39945920) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is ethyl 3-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate
PubChem CID39945920
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Nameethyl 3-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSCC#N)c1
InChIInChI=1S/C13H14N2O3S/c1-2-18-13(17)10-4-3-5-11(8-10)15-12(16)9-19-7-6-14/h3-5,8H,2,7,9H2,1H3,(H,15,16)
InChIKeyYJNGDDHZASYFOI-UHFFFAOYSA-N
XLogP2.06
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-bromo-4-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate
CID 43623865
ethyl 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]benzoate
CID 9228238
ethyl 3-(3-oxobutanoylamino)benzoate
CID 18072873
ethyl 3-[[2-(naphthalen-2-ylmethylsulfanyl)acetyl]amino]benzoate
CID 17296525
ethyl 3-acetamidobenzoate
CID 700589
ethyl 3-(cyanoamino)benzoate
CID 130015353
ethyl 3-[[2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate
CID 44615734
ethyl 3-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7743079
ethyl 3-(4-hydroxybutanoylamino)benzoate
CID 79192155
ethyl 3-[[2-(dimethylamino)acetyl]amino]benzoate;hydrochloride
CID 70000675
ethyl 3-(4-aminobutanoylamino)benzoate;hydrochloride
CID 119272979
ethyl 2-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]sulfanylacetate
CID 9286927

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate (CID 39945920) is ethyl 3-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)CSCC#N)c1.
What is the InChIKey of ethyl 3-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate?
The InChIKey is YJNGDDHZASYFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-2-18-13(17)10-4-3-5-11(8-10)15-12(16)9-19-7-6-14/h3-5,8H,2,7,9H2,1H3,(H,15,16).
What are the key properties of ethyl 3-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate?
ethyl 3-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate has a molecular weight of 278.33 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate is sourced from PubChem (CID 39945920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).