1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazine-2,6-dione

C13H14N2O2S — CID 79221528

IUPAC1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazine-2,6-dione
SMILESO=C1CNCC(=O)N1CC1CSc2ccccc21
InChIInChI=1S/C13H14N2O2S/c16-12-5-14-6-13(17)15(12)7-9-8-18-11-4-2-1-3-10(9)11/h1-4,9,14H,5-8H2
InChIKeyYMGGFUSAOOQPCF-UHFFFAOYSA-N
MW262.33 g/mol
LogP0.83
Rot. Bonds2

About 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazine-2,6-dione

1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazine-2,6-dione (PubChem CID 79221528) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazine-2,6-dione.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazine-2,6-dione
PubChem CID79221528
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazine-2,6-dione
SMILESO=C1CNCC(=O)N1CC1CSc2ccccc21
InChIInChI=1S/C13H14N2O2S/c16-12-5-14-6-13(17)15(12)7-9-8-18-11-4-2-1-3-10(9)11/h1-4,9,14H,5-8H2
InChIKeyYMGGFUSAOOQPCF-UHFFFAOYSA-N
XLogP0.83
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,4-dimethylpyrrolidine-2,5-dione
CID 79349643
4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazine-2,6-dione
CID 79314912
2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114513812
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylpyrrolidin-2-one
CID 79349638
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6-propylpiperazine-2,5-dione
CID 79214491
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylpiperazine-2,3-dione
CID 79348509
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-propylpyrrolidin-2-one
CID 113421218
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylpiperazine
CID 79221731
[(3R)-2,3-dihydro-1-benzothiophen-3-yl]methanol
CID 124511720
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazine-2-carboxamide
CID 79221431
2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6,7-dihydro-5H-isoindol-4-one
CID 83209448
1-[4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 79318724

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazine-2,6-dione?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazine-2,6-dione (CID 79221528) is 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazine-2,6-dione.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazine-2,6-dione?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazine-2,6-dione is O=C1CNCC(=O)N1CC1CSc2ccccc21.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazine-2,6-dione?
The InChIKey is YMGGFUSAOOQPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c16-12-5-14-6-13(17)15(12)7-9-8-18-11-4-2-1-3-10(9)11/h1-4,9,14H,5-8H2.
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazine-2,6-dione?
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazine-2,6-dione has a molecular weight of 262.33 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazine-2,6-dione is sourced from PubChem (CID 79221528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).