[2-(ethoxycarbonylamino)-2-oxoethyl] 2-methylsulfanylbenzoate

C13H15NO5S — CID 2540036

IUPAC[2-(ethoxycarbonylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
SMILESCCOC(=O)NC(=O)COC(=O)c1ccccc1SC
InChIInChI=1S/C13H15NO5S/c1-3-18-13(17)14-11(15)8-19-12(16)9-6-4-5-7-10(9)20-2/h4-7H,3,8H2,1-2H3,(H,14,15,17)
InChIKeyBTVQQVKOPMFYMX-UHFFFAOYSA-N
MW297.33 g/mol
LogP1.84
Rot. Bonds5

About [2-(ethoxycarbonylamino)-2-oxoethyl] 2-methylsulfanylbenzoate

[2-(ethoxycarbonylamino)-2-oxoethyl] 2-methylsulfanylbenzoate (PubChem CID 2540036) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is [2-(ethoxycarbonylamino)-2-oxoethyl] 2-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-(ethoxycarbonylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
PubChem CID2540036
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name[2-(ethoxycarbonylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
SMILESCCOC(=O)NC(=O)COC(=O)c1ccccc1SC
InChIInChI=1S/C13H15NO5S/c1-3-18-13(17)14-11(15)8-19-12(16)9-6-4-5-7-10(9)20-2/h4-7H,3,8H2,1-2H3,(H,14,15,17)
InChIKeyBTVQQVKOPMFYMX-UHFFFAOYSA-N
XLogP1.84
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(ethoxycarbonylamino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658568
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 2540064
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2570918
[2-(ethoxycarbonylamino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 2572130
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8841416
[2-(ethoxycarbonylamino)-2-oxoethyl] benzoate
CID 2516974
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8841258
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-methylsulfanylbenzoate
CID 8841118
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 7740541
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507633
[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] 2-methylsulfanylbenzoate
CID 8841267
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(butylamino)benzoate
CID 2613842

Frequently Asked Questions

What is the IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] 2-methylsulfanylbenzoate?
The IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] 2-methylsulfanylbenzoate (CID 2540036) is [2-(ethoxycarbonylamino)-2-oxoethyl] 2-methylsulfanylbenzoate.
What is the SMILES notation for [2-(ethoxycarbonylamino)-2-oxoethyl] 2-methylsulfanylbenzoate?
The canonical SMILES for [2-(ethoxycarbonylamino)-2-oxoethyl] 2-methylsulfanylbenzoate is CCOC(=O)NC(=O)COC(=O)c1ccccc1SC.
What is the InChIKey of [2-(ethoxycarbonylamino)-2-oxoethyl] 2-methylsulfanylbenzoate?
The InChIKey is BTVQQVKOPMFYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-3-18-13(17)14-11(15)8-19-12(16)9-6-4-5-7-10(9)20-2/h4-7H,3,8H2,1-2H3,(H,14,15,17).
What are the key properties of [2-(ethoxycarbonylamino)-2-oxoethyl] 2-methylsulfanylbenzoate?
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-methylsulfanylbenzoate has a molecular weight of 297.33 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethoxycarbonylamino)-2-oxoethyl] 2-methylsulfanylbenzoate is sourced from PubChem (CID 2540036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).