[2-(ethoxycarbonylamino)-2-oxoethyl] 4-methylsulfanylbenzoate

C13H15NO5S — CID 8507633

IUPAC[2-(ethoxycarbonylamino)-2-oxoethyl] 4-methylsulfanylbenzoate
SMILESCCOC(=O)NC(=O)COC(=O)c1ccc(SC)cc1
InChIInChI=1S/C13H15NO5S/c1-3-18-13(17)14-11(15)8-19-12(16)9-4-6-10(20-2)7-5-9/h4-7H,3,8H2,1-2H3,(H,14,15,17)
InChIKeyZUBFWTGRJOKBPX-UHFFFAOYSA-N
MW297.33 g/mol
LogP1.84
Rot. Bonds5

About [2-(ethoxycarbonylamino)-2-oxoethyl] 4-methylsulfanylbenzoate

[2-(ethoxycarbonylamino)-2-oxoethyl] 4-methylsulfanylbenzoate (PubChem CID 8507633) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is [2-(ethoxycarbonylamino)-2-oxoethyl] 4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-(ethoxycarbonylamino)-2-oxoethyl] 4-methylsulfanylbenzoate
PubChem CID8507633
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name[2-(ethoxycarbonylamino)-2-oxoethyl] 4-methylsulfanylbenzoate
SMILESCCOC(=O)NC(=O)COC(=O)c1ccc(SC)cc1
InChIInChI=1S/C13H15NO5S/c1-3-18-13(17)14-11(15)8-19-12(16)9-4-6-10(20-2)7-5-9/h4-7H,3,8H2,1-2H3,(H,14,15,17)
InChIKeyZUBFWTGRJOKBPX-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] benzoate
CID 2516974
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-formylbenzoate
CID 2504377
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7505912
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-nitrobenzoate
CID 2501944
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507934
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 2540036
[2-(2-ethoxyanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507923
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2535658
methyl 4-[2-(ethoxycarbonylamino)-2-oxoethoxy]benzoate
CID 7965360
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 8894565
[2-(ethoxycarbonylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9198856
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate
CID 30515965

Frequently Asked Questions

What is the IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] 4-methylsulfanylbenzoate?
The IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] 4-methylsulfanylbenzoate (CID 8507633) is [2-(ethoxycarbonylamino)-2-oxoethyl] 4-methylsulfanylbenzoate.
What is the SMILES notation for [2-(ethoxycarbonylamino)-2-oxoethyl] 4-methylsulfanylbenzoate?
The canonical SMILES for [2-(ethoxycarbonylamino)-2-oxoethyl] 4-methylsulfanylbenzoate is CCOC(=O)NC(=O)COC(=O)c1ccc(SC)cc1.
What is the InChIKey of [2-(ethoxycarbonylamino)-2-oxoethyl] 4-methylsulfanylbenzoate?
The InChIKey is ZUBFWTGRJOKBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-3-18-13(17)14-11(15)8-19-12(16)9-4-6-10(20-2)7-5-9/h4-7H,3,8H2,1-2H3,(H,14,15,17).
What are the key properties of [2-(ethoxycarbonylamino)-2-oxoethyl] 4-methylsulfanylbenzoate?
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-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] 4-methylsulfanylbenzoate is sourced from PubChem (CID 8507633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).