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

C13H16N2O4S — CID 2540064

IUPAC[2-(ethylcarbamoylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
SMILESCCNC(=O)NC(=O)COC(=O)c1ccccc1SC
InChIInChI=1S/C13H16N2O4S/c1-3-14-13(18)15-11(16)8-19-12(17)9-6-4-5-7-10(9)20-2/h4-7H,3,8H2,1-2H3,(H2,14,15,16,18)
InChIKeyCNWMPDPAIDXQEJ-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.41
Rot. Bonds5

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

[2-(ethylcarbamoylamino)-2-oxoethyl] 2-methylsulfanylbenzoate (PubChem CID 2540064) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is [2-(ethylcarbamoylamino)-2-oxoethyl] 2-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-(ethylcarbamoylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
PubChem CID2540064
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name[2-(ethylcarbamoylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
SMILESCCNC(=O)NC(=O)COC(=O)c1ccccc1SC
InChIInChI=1S/C13H16N2O4S/c1-3-14-13(18)15-11(16)8-19-12(17)9-6-4-5-7-10(9)20-2/h4-7H,3,8H2,1-2H3,(H2,14,15,16,18)
InChIKeyCNWMPDPAIDXQEJ-UHFFFAOYSA-N
XLogP1.41
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(ethylcarbamoylamino)-2-oxoethyl] 2-fluorobenzoate
CID 2511496
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 2540036
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066702
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-benzoylbenzoate
CID 2621703
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8841258
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-methylsulfanylbenzoate
CID 8841118
[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8841059
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8841416
[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] 2-methylsulfanylbenzoate
CID 8841267
[2-(ethylamino)-2-oxoethyl] 2-[2-(ethylamino)-2-oxoethyl]sulfanylbenzoate
CID 2591123
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 11929185
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-methylsulfanylbenzoate
CID 8526571

Frequently Asked Questions

What is the IUPAC name of [2-(ethylcarbamoylamino)-2-oxoethyl] 2-methylsulfanylbenzoate?
The IUPAC name of [2-(ethylcarbamoylamino)-2-oxoethyl] 2-methylsulfanylbenzoate (CID 2540064) is [2-(ethylcarbamoylamino)-2-oxoethyl] 2-methylsulfanylbenzoate.
What is the SMILES notation for [2-(ethylcarbamoylamino)-2-oxoethyl] 2-methylsulfanylbenzoate?
The canonical SMILES for [2-(ethylcarbamoylamino)-2-oxoethyl] 2-methylsulfanylbenzoate is CCNC(=O)NC(=O)COC(=O)c1ccccc1SC.
What is the InChIKey of [2-(ethylcarbamoylamino)-2-oxoethyl] 2-methylsulfanylbenzoate?
The InChIKey is CNWMPDPAIDXQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-3-14-13(18)15-11(16)8-19-12(17)9-6-4-5-7-10(9)20-2/h4-7H,3,8H2,1-2H3,(H2,14,15,16,18).
What are the key properties of [2-(ethylcarbamoylamino)-2-oxoethyl] 2-methylsulfanylbenzoate?
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-methylsulfanylbenzoate has a molecular weight of 296.35 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethylcarbamoylamino)-2-oxoethyl] 2-methylsulfanylbenzoate is sourced from PubChem (CID 2540064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).