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

C14H16N2O2S — CID 79348509

IUPAC1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylpiperazine-2,3-dione
SMILESCN1CCN(CC2CSc3ccccc32)C(=O)C1=O
InChIInChI=1S/C14H16N2O2S/c1-15-6-7-16(14(18)13(15)17)8-10-9-19-12-5-3-2-4-11(10)12/h2-5,10H,6-9H2,1H3
InChIKeyPNLRZYYKVNPJIX-UHFFFAOYSA-N
MW276.36 g/mol
LogP1.18
Rot. Bonds2

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

1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylpiperazine-2,3-dione (PubChem CID 79348509) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylpiperazine-2,3-dione.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylpiperazine-2,3-dione
PubChem CID79348509
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylpiperazine-2,3-dione
SMILESCN1CCN(CC2CSc3ccccc32)C(=O)C1=O
InChIInChI=1S/C14H16N2O2S/c1-15-6-7-16(14(18)13(15)17)8-10-9-19-12-5-3-2-4-11(10)12/h2-5,10H,6-9H2,1H3
InChIKeyPNLRZYYKVNPJIX-UHFFFAOYSA-N
XLogP1.18
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylpiperazine-2,3-dione?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylpiperazine-2,3-dione (CID 79348509) is 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylpiperazine-2,3-dione.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylpiperazine-2,3-dione?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylpiperazine-2,3-dione is CN1CCN(CC2CSc3ccccc32)C(=O)C1=O.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylpiperazine-2,3-dione?
The InChIKey is PNLRZYYKVNPJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-15-6-7-16(14(18)13(15)17)8-10-9-19-12-5-3-2-4-11(10)12/h2-5,10H,6-9H2,1H3.
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylpiperazine-2,3-dione?
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylpiperazine-2,3-dione has a molecular weight of 276.36 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylpiperazine-2,3-dione is sourced from PubChem (CID 79348509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).