3-ethyl-2-(2-prop-2-ynylsulfanylethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

C14H20N2O2S — CID 106432981

IUPAC3-ethyl-2-(2-prop-2-ynylsulfanylethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESC#CCSCCN1C(=O)C2CCCN2C(=O)C1CC
InChIInChI=1S/C14H20N2O2S/c1-3-9-19-10-8-16-11(4-2)13(17)15-7-5-6-12(15)14(16)18/h1,11-12H,4-10H2,2H3
InChIKeyWTPJOTDBETZTPA-UHFFFAOYSA-N
MW280.39 g/mol
LogP0.96
Rot. Bonds5

About 3-ethyl-2-(2-prop-2-ynylsulfanylethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

3-ethyl-2-(2-prop-2-ynylsulfanylethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 106432981) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 3-ethyl-2-(2-prop-2-ynylsulfanylethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name3-ethyl-2-(2-prop-2-ynylsulfanylethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID106432981
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name3-ethyl-2-(2-prop-2-ynylsulfanylethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESC#CCSCCN1C(=O)C2CCCN2C(=O)C1CC
InChIInChI=1S/C14H20N2O2S/c1-3-9-19-10-8-16-11(4-2)13(17)15-7-5-6-12(15)14(16)18/h1,11-12H,4-10H2,2H3
InChIKeyWTPJOTDBETZTPA-UHFFFAOYSA-N
XLogP0.96
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-2-(3-methylbutyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944241
3-ethyl-2-pentyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79932621
3-ethyl-2-(3,3,3-trifluoropropyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79932732
3-tert-butyl-6-ethyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione
CID 106433086
3-ethyl-2-[(1-methylpiperidin-2-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79923195
6-ethyl-3-propyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione
CID 106432992
2-(cyclopentylmethyl)-3-ethyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79932299
3-ethyl-2-(5,5,5-trifluoropentyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 115522563
2-(2,2-dicyclopropylethyl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79925964
3-ethyl-2-[(2,2,3,3-tetramethylcyclopropyl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79926729
3-amino-1-(2-prop-2-ynylsulfanylethyl)piperidin-2-one
CID 106432535
3-ethyl-2-(2-pyridin-2-ylethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79923670

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(2-prop-2-ynylsulfanylethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of 3-ethyl-2-(2-prop-2-ynylsulfanylethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (CID 106432981) is 3-ethyl-2-(2-prop-2-ynylsulfanylethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for 3-ethyl-2-(2-prop-2-ynylsulfanylethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for 3-ethyl-2-(2-prop-2-ynylsulfanylethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is C#CCSCCN1C(=O)C2CCCN2C(=O)C1CC.
What is the InChIKey of 3-ethyl-2-(2-prop-2-ynylsulfanylethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is WTPJOTDBETZTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-3-9-19-10-8-16-11(4-2)13(17)15-7-5-6-12(15)14(16)18/h1,11-12H,4-10H2,2H3.
What are the key properties of 3-ethyl-2-(2-prop-2-ynylsulfanylethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
3-ethyl-2-(2-prop-2-ynylsulfanylethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 280.39 g/mol, XLogP of 0.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(2-prop-2-ynylsulfanylethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 106432981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).