2-[(2-butyl-1-benzothiophen-3-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

C20H25N3O2S — CID 166590415

IUPAC2-[(2-butyl-1-benzothiophen-3-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCCCCc1sc2ccccc2c1CN1CCN2C(=O)CNC(=O)C2C1
InChIInChI=1S/C20H25N3O2S/c1-2-3-7-18-15(14-6-4-5-8-17(14)26-18)12-22-9-10-23-16(13-22)20(25)21-11-19(23)24/h4-6,8,16H,2-3,7,9-13H2,1H3,(H,21,25)
InChIKeyKWELGQIKJRYJBF-UHFFFAOYSA-N
MW371.51 g/mol
LogP2.39
Rot. Bonds5

About 2-[(2-butyl-1-benzothiophen-3-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

2-[(2-butyl-1-benzothiophen-3-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 166590415) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 2-[(2-butyl-1-benzothiophen-3-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name2-[(2-butyl-1-benzothiophen-3-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID166590415
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name2-[(2-butyl-1-benzothiophen-3-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCCCCc1sc2ccccc2c1CN1CCN2C(=O)CNC(=O)C2C1
InChIInChI=1S/C20H25N3O2S/c1-2-3-7-18-15(14-6-4-5-8-17(14)26-18)12-22-9-10-23-16(13-22)20(25)21-11-19(23)24/h4-6,8,16H,2-3,7,9-13H2,1H3,(H,21,25)
InChIKeyKWELGQIKJRYJBF-UHFFFAOYSA-N
XLogP2.39
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-butyl-1-benzothiophen-3-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of 2-[(2-butyl-1-benzothiophen-3-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 166590415) is 2-[(2-butyl-1-benzothiophen-3-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for 2-[(2-butyl-1-benzothiophen-3-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for 2-[(2-butyl-1-benzothiophen-3-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is CCCCc1sc2ccccc2c1CN1CCN2C(=O)CNC(=O)C2C1.
What is the InChIKey of 2-[(2-butyl-1-benzothiophen-3-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is KWELGQIKJRYJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-2-3-7-18-15(14-6-4-5-8-17(14)26-18)12-22-9-10-23-16(13-22)20(25)21-11-19(23)24/h4-6,8,16H,2-3,7,9-13H2,1H3,(H,21,25).
What are the key properties of 2-[(2-butyl-1-benzothiophen-3-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
2-[(2-butyl-1-benzothiophen-3-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 371.51 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-butyl-1-benzothiophen-3-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 166590415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).