1-(1-benzothiophen-5-yl)-6-methylpiperazine-2,5-dione

C13H12N2O2S — CID 65452340

IUPAC1-(1-benzothiophen-5-yl)-6-methylpiperazine-2,5-dione
SMILESCC1C(=O)NCC(=O)N1c1ccc2sccc2c1
InChIInChI=1S/C13H12N2O2S/c1-8-13(17)14-7-12(16)15(8)10-2-3-11-9(6-10)4-5-18-11/h2-6,8H,7H2,1H3,(H,14,17)
InChIKeyWTMDKVMFQRKEBA-UHFFFAOYSA-N
MW260.32 g/mol
LogP1.75
Rot. Bonds1

About 1-(1-benzothiophen-5-yl)-6-methylpiperazine-2,5-dione

1-(1-benzothiophen-5-yl)-6-methylpiperazine-2,5-dione (PubChem CID 65452340) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 1-(1-benzothiophen-5-yl)-6-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(1-benzothiophen-5-yl)-6-methylpiperazine-2,5-dione
PubChem CID65452340
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name1-(1-benzothiophen-5-yl)-6-methylpiperazine-2,5-dione
SMILESCC1C(=O)NCC(=O)N1c1ccc2sccc2c1
InChIInChI=1S/C13H12N2O2S/c1-8-13(17)14-7-12(16)15(8)10-2-3-11-9(6-10)4-5-18-11/h2-6,8H,7H2,1H3,(H,14,17)
InChIKeyWTMDKVMFQRKEBA-UHFFFAOYSA-N
XLogP1.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-5-yl)-6-methylpiperazine-2,5-dione?
The IUPAC name of 1-(1-benzothiophen-5-yl)-6-methylpiperazine-2,5-dione (CID 65452340) is 1-(1-benzothiophen-5-yl)-6-methylpiperazine-2,5-dione.
What is the SMILES notation for 1-(1-benzothiophen-5-yl)-6-methylpiperazine-2,5-dione?
The canonical SMILES for 1-(1-benzothiophen-5-yl)-6-methylpiperazine-2,5-dione is CC1C(=O)NCC(=O)N1c1ccc2sccc2c1.
What is the InChIKey of 1-(1-benzothiophen-5-yl)-6-methylpiperazine-2,5-dione?
The InChIKey is WTMDKVMFQRKEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-8-13(17)14-7-12(16)15(8)10-2-3-11-9(6-10)4-5-18-11/h2-6,8H,7H2,1H3,(H,14,17).
What are the key properties of 1-(1-benzothiophen-5-yl)-6-methylpiperazine-2,5-dione?
1-(1-benzothiophen-5-yl)-6-methylpiperazine-2,5-dione has a molecular weight of 260.32 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-5-yl)-6-methylpiperazine-2,5-dione is sourced from PubChem (CID 65452340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).