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

C14H22N2O4S — CID 79922641

IUPAC2-(1,1-dioxothian-4-yl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCCC1C(=O)N2CCCC2C(=O)N1C1CCS(=O)(=O)CC1
InChIInChI=1S/C14H22N2O4S/c1-2-11-13(17)15-7-3-4-12(15)14(18)16(11)10-5-8-21(19,20)9-6-10/h10-12H,2-9H2,1H3
InChIKeyOQQAAJZHJSTXGH-UHFFFAOYSA-N
MW314.41 g/mol
LogP0.18
Rot. Bonds2

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

2-(1,1-dioxothian-4-yl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 79922641) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-(1,1-dioxothian-4-yl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name2-(1,1-dioxothian-4-yl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID79922641
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name2-(1,1-dioxothian-4-yl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCCC1C(=O)N2CCCC2C(=O)N1C1CCS(=O)(=O)CC1
InChIInChI=1S/C14H22N2O4S/c1-2-11-13(17)15-7-3-4-12(15)14(18)16(11)10-5-8-21(19,20)9-6-10/h10-12H,2-9H2,1H3
InChIKeyOQQAAJZHJSTXGH-UHFFFAOYSA-N
XLogP0.18
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothian-4-yl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of 2-(1,1-dioxothian-4-yl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (CID 79922641) is 2-(1,1-dioxothian-4-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-dioxothian-4-yl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for 2-(1,1-dioxothian-4-yl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is CCC1C(=O)N2CCCC2C(=O)N1C1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxothian-4-yl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is OQQAAJZHJSTXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-2-11-13(17)15-7-3-4-12(15)14(18)16(11)10-5-8-21(19,20)9-6-10/h10-12H,2-9H2,1H3.
What are the key properties of 2-(1,1-dioxothian-4-yl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
2-(1,1-dioxothian-4-yl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 314.41 g/mol, XLogP of 0.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothian-4-yl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 79922641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).