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

C13H18N2O4S — CID 79944658

IUPAC2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCCC1C(=O)N2CCCC2C(=O)N1C1C=CS(=O)(=O)C1
InChIInChI=1S/C13H18N2O4S/c1-2-10-12(16)14-6-3-4-11(14)13(17)15(10)9-5-7-20(18,19)8-9/h5,7,9-11H,2-4,6,8H2,1H3
InChIKeyXJZYRXKSYMAKGL-UHFFFAOYSA-N
MW298.36 g/mol
LogP-0.09
Rot. Bonds2

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

2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 79944658) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID79944658
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCCC1C(=O)N2CCCC2C(=O)N1C1C=CS(=O)(=O)C1
InChIInChI=1S/C13H18N2O4S/c1-2-10-12(16)14-6-3-4-11(14)13(17)15(10)9-5-7-20(18,19)8-9/h5,7,9-11H,2-4,6,8H2,1H3
InChIKeyXJZYRXKSYMAKGL-UHFFFAOYSA-N
XLogP-0.09
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-propan-2-yl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79926041
2-cyclobutyl-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944421
3-ethyl-2-(1-methylpiperidin-4-yl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944609
3-ethyl-2-(2-methylcyclopropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944639
2-(2,3-dimethylcyclopentyl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944729
3-ethyl-2-(2-methyloxolan-3-yl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 82736808
3-ethyl-2-(2-iodophenyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944619
3-ethyl-2-(4-iodophenyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79945180
3-ethyl-2-(3-methylcyclohexyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79917136
3-ethyl-2-(1-methylcyclopentyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944865
2-(2,4-dimethylphenyl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79923413
2-(2,2-dicyclopropylethyl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79925964

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (CID 79944658) is 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is CCC1C(=O)N2CCCC2C(=O)N1C1C=CS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is XJZYRXKSYMAKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-2-10-12(16)14-6-3-4-11(14)13(17)15(10)9-5-7-20(18,19)8-9/h5,7,9-11H,2-4,6,8H2,1H3.
What are the key properties of 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 298.36 g/mol, XLogP of -0.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 79944658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).