ethyl 2-amino-3-(2-cyanopropylsulfanyl)benzoate

C13H16N2O2S — CID 63831939

IUPACethyl 2-amino-3-(2-cyanopropylsulfanyl)benzoate
SMILESCCOC(=O)c1cccc(SCC(C)C#N)c1N
InChIInChI=1S/C13H16N2O2S/c1-3-17-13(16)10-5-4-6-11(12(10)15)18-8-9(2)7-14/h4-6,9H,3,8,15H2,1-2H3
InChIKeyXNCIHLMGGDWLDF-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.70
Rot. Bonds5

About ethyl 2-amino-3-(2-cyanopropylsulfanyl)benzoate

ethyl 2-amino-3-(2-cyanopropylsulfanyl)benzoate (PubChem CID 63831939) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is ethyl 2-amino-3-(2-cyanopropylsulfanyl)benzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(2-cyanopropylsulfanyl)benzoate
PubChem CID63831939
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Nameethyl 2-amino-3-(2-cyanopropylsulfanyl)benzoate
SMILESCCOC(=O)c1cccc(SCC(C)C#N)c1N
InChIInChI=1S/C13H16N2O2S/c1-3-17-13(16)10-5-4-6-11(12(10)15)18-8-9(2)7-14/h4-6,9H,3,8,15H2,1-2H3
InChIKeyXNCIHLMGGDWLDF-UHFFFAOYSA-N
XLogP2.70
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-3-(2-methylbutylsulfanyl)benzoate
CID 107752994
ethyl 2-amino-3-(cyclopentylmethylsulfanyl)benzoate
CID 115547630
ethyl 2-amino-3-cyclopentylsulfanylbenzoate
CID 113333459
ethyl 2-amino-3-pyridin-4-ylsulfanylbenzoate
CID 115547690
2-amino-3-(2-methylpropylsulfanyl)benzoic acid
CID 115547492
2-methyl-3-(2-methylphenyl)sulfanylpropanenitrile
CID 60890310
ethyl 2-amino-3-propylbenzoate
CID 60835647
ethyl 3-chloro-2-cyanobenzoate
CID 14696600
ethyl 3-ethylsulfanyl-2-iodobenzoate
CID 91876292
ethyl 2-amino-3-[methyl(2-methylbutyl)amino]benzoate
CID 113332566
ethyl 2-bromo-3-methylsulfanylbenzoate
CID 91880914
ethyl 2-amino-3-(2-chloroacetyl)benzoate
CID 175008428

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(2-cyanopropylsulfanyl)benzoate?
The IUPAC name of ethyl 2-amino-3-(2-cyanopropylsulfanyl)benzoate (CID 63831939) is ethyl 2-amino-3-(2-cyanopropylsulfanyl)benzoate.
What is the SMILES notation for ethyl 2-amino-3-(2-cyanopropylsulfanyl)benzoate?
The canonical SMILES for ethyl 2-amino-3-(2-cyanopropylsulfanyl)benzoate is CCOC(=O)c1cccc(SCC(C)C#N)c1N.
What is the InChIKey of ethyl 2-amino-3-(2-cyanopropylsulfanyl)benzoate?
The InChIKey is XNCIHLMGGDWLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-3-17-13(16)10-5-4-6-11(12(10)15)18-8-9(2)7-14/h4-6,9H,3,8,15H2,1-2H3.
What are the key properties of ethyl 2-amino-3-(2-cyanopropylsulfanyl)benzoate?
ethyl 2-amino-3-(2-cyanopropylsulfanyl)benzoate has a molecular weight of 264.35 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(2-cyanopropylsulfanyl)benzoate is sourced from PubChem (CID 63831939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).