4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazine-2,6-dione

C13H14N2O2S — CID 79314912

IUPAC4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazine-2,6-dione
SMILESO=C1CN(CC2CSc3ccccc32)CC(=O)N1
InChIInChI=1S/C13H14N2O2S/c16-12-6-15(7-13(17)14-12)5-9-8-18-11-4-2-1-3-10(9)11/h1-4,9H,5-8H2,(H,14,16,17)
InChIKeyXFDGGQZRJBMENV-UHFFFAOYSA-N
MW262.33 g/mol
LogP0.83
Rot. Bonds2

About 4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazine-2,6-dione

4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazine-2,6-dione (PubChem CID 79314912) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazine-2,6-dione.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazine-2,6-dione
PubChem CID79314912
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazine-2,6-dione
SMILESO=C1CN(CC2CSc3ccccc32)CC(=O)N1
InChIInChI=1S/C13H14N2O2S/c16-12-6-15(7-13(17)14-12)5-9-8-18-11-4-2-1-3-10(9)11/h1-4,9H,5-8H2,(H,14,16,17)
InChIKeyXFDGGQZRJBMENV-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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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazine-2,6-dione?
The IUPAC name of 4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazine-2,6-dione (CID 79314912) is 4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazine-2,6-dione.
What is the SMILES notation for 4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazine-2,6-dione?
The canonical SMILES for 4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazine-2,6-dione is O=C1CN(CC2CSc3ccccc32)CC(=O)N1.
What is the InChIKey of 4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazine-2,6-dione?
The InChIKey is XFDGGQZRJBMENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c16-12-6-15(7-13(17)14-12)5-9-8-18-11-4-2-1-3-10(9)11/h1-4,9H,5-8H2,(H,14,16,17).
What are the key properties of 4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazine-2,6-dione?
4-(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 4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazine-2,6-dione is sourced from PubChem (CID 79314912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).