3-methyl-2-(2-methylsulfanylphenyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

C15H18N2O2S — CID 107646592

IUPAC3-methyl-2-(2-methylsulfanylphenyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCSc1ccccc1N1C(=O)C2CCCN2C(=O)C1C
InChIInChI=1S/C15H18N2O2S/c1-10-14(18)16-9-5-7-12(16)15(19)17(10)11-6-3-4-8-13(11)20-2/h3-4,6,8,10,12H,5,7,9H2,1-2H3
InChIKeyZLGOKCKDQRCKMC-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.13
Rot. Bonds2

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

3-methyl-2-(2-methylsulfanylphenyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 107646592) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 3-methyl-2-(2-methylsulfanylphenyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name3-methyl-2-(2-methylsulfanylphenyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID107646592
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name3-methyl-2-(2-methylsulfanylphenyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCSc1ccccc1N1C(=O)C2CCCN2C(=O)C1C
InChIInChI=1S/C15H18N2O2S/c1-10-14(18)16-9-5-7-12(16)15(19)17(10)11-6-3-4-8-13(11)20-2/h3-4,6,8,10,12H,5,7,9H2,1-2H3
InChIKeyZLGOKCKDQRCKMC-UHFFFAOYSA-N
XLogP2.13
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-methylsulfanylphenyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of 3-methyl-2-(2-methylsulfanylphenyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (CID 107646592) is 3-methyl-2-(2-methylsulfanylphenyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for 3-methyl-2-(2-methylsulfanylphenyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for 3-methyl-2-(2-methylsulfanylphenyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is CSc1ccccc1N1C(=O)C2CCCN2C(=O)C1C.
What is the InChIKey of 3-methyl-2-(2-methylsulfanylphenyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is ZLGOKCKDQRCKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-10-14(18)16-9-5-7-12(16)15(19)17(10)11-6-3-4-8-13(11)20-2/h3-4,6,8,10,12H,5,7,9H2,1-2H3.
What are the key properties of 3-methyl-2-(2-methylsulfanylphenyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
3-methyl-2-(2-methylsulfanylphenyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 290.39 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-methylsulfanylphenyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 107646592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).