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

C16H20N2O2S — CID 79206551

IUPAC1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-ethyl-6-methylpiperazine-2,5-dione
SMILESCCC1NC(=O)C(C)N(CC2Cc3ccccc3S2)C1=O
InChIInChI=1S/C16H20N2O2S/c1-3-13-16(20)18(10(2)15(19)17-13)9-12-8-11-6-4-5-7-14(11)21-12/h4-7,10,12-13H,3,8-9H2,1-2H3,(H,17,19)
InChIKeyCGXHZXQAIVQKQK-UHFFFAOYSA-N
MW304.42 g/mol
LogP1.83
Rot. Bonds3

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

1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-ethyl-6-methylpiperazine-2,5-dione (PubChem CID 79206551) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-ethyl-6-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-ethyl-6-methylpiperazine-2,5-dione
PubChem CID79206551
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-ethyl-6-methylpiperazine-2,5-dione
SMILESCCC1NC(=O)C(C)N(CC2Cc3ccccc3S2)C1=O
InChIInChI=1S/C16H20N2O2S/c1-3-13-16(20)18(10(2)15(19)17-13)9-12-8-11-6-4-5-7-14(11)21-12/h4-7,10,12-13H,3,8-9H2,1-2H3,(H,17,19)
InChIKeyCGXHZXQAIVQKQK-UHFFFAOYSA-N
XLogP1.83
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
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-ethyl-6-methylpiperazine-2,5-dione?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-ethyl-6-methylpiperazine-2,5-dione (CID 79206551) is 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-ethyl-6-methylpiperazine-2,5-dione.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-ethyl-6-methylpiperazine-2,5-dione?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-ethyl-6-methylpiperazine-2,5-dione is CCC1NC(=O)C(C)N(CC2Cc3ccccc3S2)C1=O.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-ethyl-6-methylpiperazine-2,5-dione?
The InChIKey is CGXHZXQAIVQKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-3-13-16(20)18(10(2)15(19)17-13)9-12-8-11-6-4-5-7-14(11)21-12/h4-7,10,12-13H,3,8-9H2,1-2H3,(H,17,19).
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-ethyl-6-methylpiperazine-2,5-dione?
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-ethyl-6-methylpiperazine-2,5-dione has a molecular weight of 304.42 g/mol, XLogP of 1.83, 3 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-ethyl-6-methylpiperazine-2,5-dione is sourced from PubChem (CID 79206551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).