[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 3-cyanobenzoate

C19H18N2O3S — CID 7886712

IUPAC[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 3-cyanobenzoate
SMILESN#Cc1cccc(C(=O)OCC(=O)NCCSCc2ccccc2)c1
InChIInChI=1S/C19H18N2O3S/c20-12-16-7-4-8-17(11-16)19(23)24-13-18(22)21-9-10-25-14-15-5-2-1-3-6-15/h1-8,11H,9-10,13-14H2,(H,21,22)
InChIKeyWQAUNGPEBLWVGY-UHFFFAOYSA-N
MW354.43 g/mol
LogP2.76
Rot. Bonds8

About [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 3-cyanobenzoate

[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 3-cyanobenzoate (PubChem CID 7886712) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 3-cyanobenzoate.

Molecular Properties

Compound Name[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 3-cyanobenzoate
PubChem CID7886712
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 3-cyanobenzoate
SMILESN#Cc1cccc(C(=O)OCC(=O)NCCSCc2ccccc2)c1
InChIInChI=1S/C19H18N2O3S/c20-12-16-7-4-8-17(11-16)19(23)24-13-18(22)21-9-10-25-14-15-5-2-1-3-6-15/h1-8,11H,9-10,13-14H2,(H,21,22)
InChIKeyWQAUNGPEBLWVGY-UHFFFAOYSA-N
XLogP2.76
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 52.76
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

[2-oxo-2-(2-phenoxyethylamino)ethyl] 3-cyanobenzoate
CID 18193603
[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 7874743
[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7569882
[2-oxo-2-(1-phenylethylamino)ethyl] 3-cyanobenzoate
CID 18075660
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-(methoxymethyl)benzoate
CID 18197193
[2-(methylcarbamoylamino)-2-oxoethyl] 3-cyanobenzoate
CID 2635537
[2-(2-ethylanilino)-2-oxoethyl] 3-cyanobenzoate
CID 7454911
[2-(1-adamantylmethylamino)-2-oxoethyl] 3-cyanobenzoate
CID 7454564
[2-(4-methylanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626209
[2-(2-methoxyanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626277
[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7486978
[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 3-fluorobenzoate
CID 8868542

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 3-cyanobenzoate?
The IUPAC name of [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 3-cyanobenzoate (CID 7886712) is [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 3-cyanobenzoate.
What is the SMILES notation for [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 3-cyanobenzoate?
The canonical SMILES for [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 3-cyanobenzoate is N#Cc1cccc(C(=O)OCC(=O)NCCSCc2ccccc2)c1.
What is the InChIKey of [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 3-cyanobenzoate?
The InChIKey is WQAUNGPEBLWVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c20-12-16-7-4-8-17(11-16)19(23)24-13-18(22)21-9-10-25-14-15-5-2-1-3-6-15/h1-8,11H,9-10,13-14H2,(H,21,22).
What are the key properties of [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 3-cyanobenzoate?
[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 3-cyanobenzoate has a molecular weight of 354.43 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 3-cyanobenzoate is sourced from PubChem (CID 7886712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).