[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate

C19H16N2O5S — CID 2570918

IUPAC[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
SMILESCCOC(=O)NC(=O)COC(=O)c1ccccc1Sc1ccccc1C#N
InChIInChI=1S/C19H16N2O5S/c1-2-25-19(24)21-17(22)12-26-18(23)14-8-4-6-10-16(14)27-15-9-5-3-7-13(15)11-20/h3-10H,2,12H2,1H3,(H,21,22,24)
InChIKeyLKCXJJOLBNGRGR-UHFFFAOYSA-N
MW384.41 g/mol
LogP3.14
Rot. Bonds6

About [2-(ethoxycarbonylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate

[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate (PubChem CID 2570918) has the molecular formula C19H16N2O5S and a molecular weight of 384.41 g/mol. Its IUPAC name is [2-(ethoxycarbonylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate.

Molecular Properties

Compound Name[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
PubChem CID2570918
Molecular FormulaC19H16N2O5S
Molecular Weight384.41 g/mol
Exact Mass384.08
IUPAC Name[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
SMILESCCOC(=O)NC(=O)COC(=O)c1ccccc1Sc1ccccc1C#N
InChIInChI=1S/C19H16N2O5S/c1-2-25-19(24)21-17(22)12-26-18(23)14-8-4-6-10-16(14)27-15-9-5-3-7-13(15)11-20/h3-10H,2,12H2,1H3,(H,21,22,24)
InChIKeyLKCXJJOLBNGRGR-UHFFFAOYSA-N
XLogP3.14
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 4858745
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 2540036
[2-(diethylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2570877
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658568
[2-(3-methylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 7832689
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 4856275
[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 16529552
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 16529575
benzyl 2-(2-cyanophenyl)sulfanylbenzoate
CID 2377363
[2-(ethoxycarbonylamino)-2-oxoethyl] benzoate
CID 2516974
[2-(azepan-1-yl)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2371877
(3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)sulfanylbenzoate
CID 7937021

Frequently Asked Questions

What is the IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate (CID 2570918) is [2-(ethoxycarbonylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate.
What is the SMILES notation for [2-(ethoxycarbonylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The canonical SMILES for [2-(ethoxycarbonylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate is CCOC(=O)NC(=O)COC(=O)c1ccccc1Sc1ccccc1C#N.
What is the InChIKey of [2-(ethoxycarbonylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The InChIKey is LKCXJJOLBNGRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5S/c1-2-25-19(24)21-17(22)12-26-18(23)14-8-4-6-10-16(14)27-15-9-5-3-7-13(15)11-20/h3-10H,2,12H2,1H3,(H,21,22,24).
What are the key properties of [2-(ethoxycarbonylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate has a molecular weight of 384.41 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethoxycarbonylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate is sourced from PubChem (CID 2570918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).