ethyl 3-bromo-4-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate

C13H13BrN2O3S — CID 43623865

IUPACethyl 3-bromo-4-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSCC#N)c(Br)c1
InChIInChI=1S/C13H13BrN2O3S/c1-2-19-13(18)9-3-4-11(10(14)7-9)16-12(17)8-20-6-5-15/h3-4,7H,2,6,8H2,1H3,(H,16,17)
InChIKeyFNWMLWJAFKHVBM-UHFFFAOYSA-N
MW357.23 g/mol
LogP2.82
Rot. Bonds6

About ethyl 3-bromo-4-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate

ethyl 3-bromo-4-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate (PubChem CID 43623865) has the molecular formula C13H13BrN2O3S and a molecular weight of 357.23 g/mol. Its IUPAC name is ethyl 3-bromo-4-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate
PubChem CID43623865
Molecular FormulaC13H13BrN2O3S
Molecular Weight357.23 g/mol
Exact Mass355.98
IUPAC Nameethyl 3-bromo-4-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSCC#N)c(Br)c1
InChIInChI=1S/C13H13BrN2O3S/c1-2-19-13(18)9-3-4-11(10(14)7-9)16-12(17)8-20-6-5-15/h3-4,7H,2,6,8H2,1H3,(H,16,17)
InChIKeyFNWMLWJAFKHVBM-UHFFFAOYSA-N
XLogP2.82
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 52.82
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-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate
CID 39945920
ethyl 3-bromo-4-(3,3-dimethylbutanoylamino)benzoate
CID 43623852
ethyl 3-bromo-4-(4-chlorobutanoylamino)benzoate
CID 55204822
ethyl 4-[(2-cyanoacetyl)amino]-3-methylbenzoate
CID 83303062
ethyl 4-(2-aminopropanoylamino)-3-bromobenzoate
CID 43703064
ethyl 3-bromo-4-(diethylcarbamoylamino)benzoate
CID 79162080
ethyl 3-bromo-4-[(3,5-dibromo-4-hydroxybenzoyl)amino]benzoate
CID 175065504
ethyl 3-bromo-4-(prop-2-enoylamino)benzoate
CID 43623883
ethyl 3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate
CID 169337754
ethyl 4-[[2-(1-aminocyclobutyl)acetyl]amino]-3-bromobenzoate
CID 79843321
ethyl 3-bromo-4-(2-bromobutanoylamino)benzoate
CID 62855766
ethyl 3-bromo-4-[2-(methylamino)propanoylamino]benzoate
CID 62639298

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate?
The IUPAC name of ethyl 3-bromo-4-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate (CID 43623865) is ethyl 3-bromo-4-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-bromo-4-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-bromo-4-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSCC#N)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-4-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate?
The InChIKey is FNWMLWJAFKHVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3S/c1-2-19-13(18)9-3-4-11(10(14)7-9)16-12(17)8-20-6-5-15/h3-4,7H,2,6,8H2,1H3,(H,16,17).
What are the key properties of ethyl 3-bromo-4-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate?
ethyl 3-bromo-4-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate has a molecular weight of 357.23 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate is sourced from PubChem (CID 43623865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).