1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,3,6-trimethylpiperazine-2,5-dione

C16H20N2O2S — CID 79206434

IUPAC1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,3,6-trimethylpiperazine-2,5-dione
SMILESCC1C(=O)NC(C)(C)C(=O)N1CC1Cc2ccccc2S1
InChIInChI=1S/C16H20N2O2S/c1-10-14(19)17-16(2,3)15(20)18(10)9-12-8-11-6-4-5-7-13(11)21-12/h4-7,10,12H,8-9H2,1-3H3,(H,17,19)
InChIKeyKTKIBIBEVLDBIT-UHFFFAOYSA-N
MW304.41 g/mol
LogP1.83
Rot. Bonds2

About 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,3,6-trimethylpiperazine-2,5-dione

1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,3,6-trimethylpiperazine-2,5-dione (PubChem CID 79206434) has the molecular formula C16H20N2O2S and a molecular weight of 304.41 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,3,6-trimethylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,3,6-trimethylpiperazine-2,5-dione
PubChem CID79206434
Molecular FormulaC16H20N2O2S
Molecular Weight304.41 g/mol
Exact Mass304.12
IUPAC Name1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,3,6-trimethylpiperazine-2,5-dione
SMILESCC1C(=O)NC(C)(C)C(=O)N1CC1Cc2ccccc2S1
InChIInChI=1S/C16H20N2O2S/c1-10-14(19)17-16(2,3)15(20)18(10)9-12-8-11-6-4-5-7-13(11)21-12/h4-7,10,12H,8-9H2,1-3H3,(H,17,19)
InChIKeyKTKIBIBEVLDBIT-UHFFFAOYSA-N
XLogP1.83
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,3,6-trimethylpiperazine-2,5-dione?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,3,6-trimethylpiperazine-2,5-dione (CID 79206434) is 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,3,6-trimethylpiperazine-2,5-dione.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,3,6-trimethylpiperazine-2,5-dione?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,3,6-trimethylpiperazine-2,5-dione is CC1C(=O)NC(C)(C)C(=O)N1CC1Cc2ccccc2S1.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,3,6-trimethylpiperazine-2,5-dione?
The InChIKey is KTKIBIBEVLDBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-10-14(19)17-16(2,3)15(20)18(10)9-12-8-11-6-4-5-7-13(11)21-12/h4-7,10,12H,8-9H2,1-3H3,(H,17,19).
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,3,6-trimethylpiperazine-2,5-dione?
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,3,6-trimethylpiperazine-2,5-dione has a molecular weight of 304.41 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,3,6-trimethylpiperazine-2,5-dione is sourced from PubChem (CID 79206434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).