1-(1-benzothiophen-5-yl)-3,3-diethylpiperazine-2,5-dione

C16H18N2O2S — CID 65452546

IUPAC1-(1-benzothiophen-5-yl)-3,3-diethylpiperazine-2,5-dione
SMILESCCC1(CC)NC(=O)CN(c2ccc3sccc3c2)C1=O
InChIInChI=1S/C16H18N2O2S/c1-3-16(4-2)15(20)18(10-14(19)17-16)12-5-6-13-11(9-12)7-8-21-13/h5-9H,3-4,10H2,1-2H3,(H,17,19)
InChIKeyVIPSWTYSERJJLW-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.92
Rot. Bonds3

About 1-(1-benzothiophen-5-yl)-3,3-diethylpiperazine-2,5-dione

1-(1-benzothiophen-5-yl)-3,3-diethylpiperazine-2,5-dione (PubChem CID 65452546) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 1-(1-benzothiophen-5-yl)-3,3-diethylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(1-benzothiophen-5-yl)-3,3-diethylpiperazine-2,5-dione
PubChem CID65452546
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name1-(1-benzothiophen-5-yl)-3,3-diethylpiperazine-2,5-dione
SMILESCCC1(CC)NC(=O)CN(c2ccc3sccc3c2)C1=O
InChIInChI=1S/C16H18N2O2S/c1-3-16(4-2)15(20)18(10-14(19)17-16)12-5-6-13-11(9-12)7-8-21-13/h5-9H,3-4,10H2,1-2H3,(H,17,19)
InChIKeyVIPSWTYSERJJLW-UHFFFAOYSA-N
XLogP2.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.92
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)-3,3-diethylpiperazine-2,5-dione?
The IUPAC name of 1-(1-benzothiophen-5-yl)-3,3-diethylpiperazine-2,5-dione (CID 65452546) is 1-(1-benzothiophen-5-yl)-3,3-diethylpiperazine-2,5-dione.
What is the SMILES notation for 1-(1-benzothiophen-5-yl)-3,3-diethylpiperazine-2,5-dione?
The canonical SMILES for 1-(1-benzothiophen-5-yl)-3,3-diethylpiperazine-2,5-dione is CCC1(CC)NC(=O)CN(c2ccc3sccc3c2)C1=O.
What is the InChIKey of 1-(1-benzothiophen-5-yl)-3,3-diethylpiperazine-2,5-dione?
The InChIKey is VIPSWTYSERJJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-3-16(4-2)15(20)18(10-14(19)17-16)12-5-6-13-11(9-12)7-8-21-13/h5-9H,3-4,10H2,1-2H3,(H,17,19).
What are the key properties of 1-(1-benzothiophen-5-yl)-3,3-diethylpiperazine-2,5-dione?
1-(1-benzothiophen-5-yl)-3,3-diethylpiperazine-2,5-dione has a molecular weight of 302.40 g/mol, XLogP of 2.92, 3 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)-3,3-diethylpiperazine-2,5-dione is sourced from PubChem (CID 65452546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).