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

C11H12N2O2S — CID 73354152

IUPAC(4R,8aS)-4-thiophen-2-yl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione
SMILESO=C1NC(=O)[C@@H]2CCCN2[C@H]1c1cccs1
InChIInChI=1S/C11H12N2O2S/c14-10-7-3-1-5-13(7)9(11(15)12-10)8-4-2-6-16-8/h2,4,6-7,9H,1,3,5H2,(H,12,14,15)/t7-,9-/m0/s1
InChIKeyFSYZESVNKFHPKZ-CBAPKCEASA-N
MW236.30 g/mol
LogP0.91
Rot. Bonds1

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

(4R,8aS)-4-thiophen-2-yl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione (PubChem CID 73354152) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is (4R,8aS)-4-thiophen-2-yl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione.

Molecular Properties

Compound Name(4R,8aS)-4-thiophen-2-yl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione
PubChem CID73354152
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name(4R,8aS)-4-thiophen-2-yl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione
SMILESO=C1NC(=O)[C@@H]2CCCN2[C@H]1c1cccs1
InChIInChI=1S/C11H12N2O2S/c14-10-7-3-1-5-13(7)9(11(15)12-10)8-4-2-6-16-8/h2,4,6-7,9H,1,3,5H2,(H,12,14,15)/t7-,9-/m0/s1
InChIKeyFSYZESVNKFHPKZ-CBAPKCEASA-N
XLogP0.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,8aS)-4-thiophen-2-yl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione?
The IUPAC name of (4R,8aS)-4-thiophen-2-yl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione (CID 73354152) is (4R,8aS)-4-thiophen-2-yl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione.
What is the SMILES notation for (4R,8aS)-4-thiophen-2-yl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione?
The canonical SMILES for (4R,8aS)-4-thiophen-2-yl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione is O=C1NC(=O)[C@@H]2CCCN2[C@H]1c1cccs1.
What is the InChIKey of (4R,8aS)-4-thiophen-2-yl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione?
The InChIKey is FSYZESVNKFHPKZ-CBAPKCEASA-N. The full InChI is InChI=1S/C11H12N2O2S/c14-10-7-3-1-5-13(7)9(11(15)12-10)8-4-2-6-16-8/h2,4,6-7,9H,1,3,5H2,(H,12,14,15)/t7-,9-/m0/s1.
What are the key properties of (4R,8aS)-4-thiophen-2-yl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione?
(4R,8aS)-4-thiophen-2-yl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione has a molecular weight of 236.30 g/mol, XLogP of 0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,8aS)-4-thiophen-2-yl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione is sourced from PubChem (CID 73354152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).