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

C14H17NO5S — CID 8658568

IUPAC[2-(ethoxycarbonylamino)-2-oxoethyl] 2-ethylsulfanylbenzoate
SMILESCCOC(=O)NC(=O)COC(=O)c1ccccc1SCC
InChIInChI=1S/C14H17NO5S/c1-3-19-14(18)15-12(16)9-20-13(17)10-7-5-6-8-11(10)21-4-2/h5-8H,3-4,9H2,1-2H3,(H,15,16,18)
InChIKeyREVQFKLYHXIBNX-UHFFFAOYSA-N
MW311.36 g/mol
LogP2.23
Rot. Bonds6

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

[2-(ethoxycarbonylamino)-2-oxoethyl] 2-ethylsulfanylbenzoate (PubChem CID 8658568) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is [2-(ethoxycarbonylamino)-2-oxoethyl] 2-ethylsulfanylbenzoate.

Molecular Properties

Compound Name[2-(ethoxycarbonylamino)-2-oxoethyl] 2-ethylsulfanylbenzoate
PubChem CID8658568
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name[2-(ethoxycarbonylamino)-2-oxoethyl] 2-ethylsulfanylbenzoate
SMILESCCOC(=O)NC(=O)COC(=O)c1ccccc1SCC
InChIInChI=1S/C14H17NO5S/c1-3-19-14(18)15-12(16)9-20-13(17)10-7-5-6-8-11(10)21-4-2/h5-8H,3-4,9H2,1-2H3,(H,15,16,18)
InChIKeyREVQFKLYHXIBNX-UHFFFAOYSA-N
XLogP2.23
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(ethoxycarbonylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 2540036
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2570918
[2-(cyclopropylamino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658293
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658386
[2-(ethoxycarbonylamino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 2572130
[2-(ethoxycarbonylamino)-2-oxoethyl] benzoate
CID 2516974
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658348
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658226
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 7740541
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(butylamino)benzoate
CID 2613842
[2-(ethylamino)-2-oxoethyl] 2-[2-(ethylamino)-2-oxoethyl]sulfanylbenzoate
CID 2591123
[2-(2-nitroanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658420

Frequently Asked Questions

What is the IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] 2-ethylsulfanylbenzoate?
The IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] 2-ethylsulfanylbenzoate (CID 8658568) is [2-(ethoxycarbonylamino)-2-oxoethyl] 2-ethylsulfanylbenzoate.
What is the SMILES notation for [2-(ethoxycarbonylamino)-2-oxoethyl] 2-ethylsulfanylbenzoate?
The canonical SMILES for [2-(ethoxycarbonylamino)-2-oxoethyl] 2-ethylsulfanylbenzoate is CCOC(=O)NC(=O)COC(=O)c1ccccc1SCC.
What is the InChIKey of [2-(ethoxycarbonylamino)-2-oxoethyl] 2-ethylsulfanylbenzoate?
The InChIKey is REVQFKLYHXIBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-3-19-14(18)15-12(16)9-20-13(17)10-7-5-6-8-11(10)21-4-2/h5-8H,3-4,9H2,1-2H3,(H,15,16,18).
What are the key properties of [2-(ethoxycarbonylamino)-2-oxoethyl] 2-ethylsulfanylbenzoate?
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-ethylsulfanylbenzoate has a molecular weight of 311.36 g/mol, XLogP of 2.23, 6 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-ethylsulfanylbenzoate is sourced from PubChem (CID 8658568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).