ethyl 2-benzylsulfanyl-4-methyl-3,6-dioxopiperazine-2-carboxylate

C15H18N2O4S — CID 102419006

IUPACethyl 2-benzylsulfanyl-4-methyl-3,6-dioxopiperazine-2-carboxylate
SMILESCCOC(=O)C1(SCc2ccccc2)NC(=O)CN(C)C1=O
InChIInChI=1S/C15H18N2O4S/c1-3-21-14(20)15(13(19)17(2)9-12(18)16-15)22-10-11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3,(H,16,18)
InChIKeyGBOOYKHHVHLEMW-UHFFFAOYSA-N
MW322.39 g/mol
LogP0.77
Rot. Bonds5

About ethyl 2-benzylsulfanyl-4-methyl-3,6-dioxopiperazine-2-carboxylate

ethyl 2-benzylsulfanyl-4-methyl-3,6-dioxopiperazine-2-carboxylate (PubChem CID 102419006) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is ethyl 2-benzylsulfanyl-4-methyl-3,6-dioxopiperazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzylsulfanyl-4-methyl-3,6-dioxopiperazine-2-carboxylate
PubChem CID102419006
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Nameethyl 2-benzylsulfanyl-4-methyl-3,6-dioxopiperazine-2-carboxylate
SMILESCCOC(=O)C1(SCc2ccccc2)NC(=O)CN(C)C1=O
InChIInChI=1S/C15H18N2O4S/c1-3-21-14(20)15(13(19)17(2)9-12(18)16-15)22-10-11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3,(H,16,18)
InChIKeyGBOOYKHHVHLEMW-UHFFFAOYSA-N
XLogP0.77
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-benzylsulfanyl-1,4-dimethyl-3,6-dioxopiperazine-2-carboxylate
CID 46184742
(2S,3R)-2-ethoxycarbonyl-5-oxo-3-phenylpyrrolidine-2-carboxylic acid
CID 760167
ethyl 1-benzylcyclopropane-1-carboxylate
CID 12619318
4-(2-benzylsulfanylacetyl)piperazine-2,6-dione
CID 66082954
ethyl 1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 123926319
ethyl 2-[bis(benzylsulfanyl)methylidene]-3-oxobutanoate
CID 3791082
ethyl 3-(5,5-dibenzyl-2,4,6-trioxo-1,3-diazinan-1-yl)propanoate
CID 121307585
ethyl (1R)-1-benzyl-2,2-diphenylcyclopropane-1-carboxylate
CID 166441676
ethyl 3-fluoro-1-methyl-2-oxoindole-3-carboxylate
CID 135043371
ethyl (4S)-4-hydroxy-3-methyl-2-oxo-1H-quinazoline-4-carboxylate
CID 744798
diethyl 4-(benzylamino)-1,3-dimethyl-5-oxopyrrolidine-2,2-dicarboxylate
CID 134230399
ethyl (4R)-1-benzyl-4-bromo-3-oxopiperidine-4-carboxylate
CID 95731690

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzylsulfanyl-4-methyl-3,6-dioxopiperazine-2-carboxylate?
The IUPAC name of ethyl 2-benzylsulfanyl-4-methyl-3,6-dioxopiperazine-2-carboxylate (CID 102419006) is ethyl 2-benzylsulfanyl-4-methyl-3,6-dioxopiperazine-2-carboxylate.
What is the SMILES notation for ethyl 2-benzylsulfanyl-4-methyl-3,6-dioxopiperazine-2-carboxylate?
The canonical SMILES for ethyl 2-benzylsulfanyl-4-methyl-3,6-dioxopiperazine-2-carboxylate is CCOC(=O)C1(SCc2ccccc2)NC(=O)CN(C)C1=O.
What is the InChIKey of ethyl 2-benzylsulfanyl-4-methyl-3,6-dioxopiperazine-2-carboxylate?
The InChIKey is GBOOYKHHVHLEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-3-21-14(20)15(13(19)17(2)9-12(18)16-15)22-10-11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3,(H,16,18).
What are the key properties of ethyl 2-benzylsulfanyl-4-methyl-3,6-dioxopiperazine-2-carboxylate?
ethyl 2-benzylsulfanyl-4-methyl-3,6-dioxopiperazine-2-carboxylate has a molecular weight of 322.39 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzylsulfanyl-4-methyl-3,6-dioxopiperazine-2-carboxylate is sourced from PubChem (CID 102419006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).