2-[(4-bromophenyl)methyl]-8-[(2-ethyl-1-benzothiophen-3-yl)methyl]-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazine-1,4-dione

C25H26BrN3O2S — CID 166590397

IUPAC2-[(4-bromophenyl)methyl]-8-[(2-ethyl-1-benzothiophen-3-yl)methyl]-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazine-1,4-dione
SMILESCCc1sc2ccccc2c1CN1CCN2C(=O)CN(Cc3ccc(Br)cc3)C(=O)C2C1
InChIInChI=1S/C25H26BrN3O2S/c1-2-22-20(19-5-3-4-6-23(19)32-22)14-27-11-12-29-21(15-27)25(31)28(16-24(29)30)13-17-7-9-18(26)10-8-17/h3-10,21H,2,11-16H2,1H3
InChIKeyRMRIKQUZEIZGGN-UHFFFAOYSA-N
MW512.47 g/mol
LogP4.28
Rot. Bonds5

About 2-[(4-bromophenyl)methyl]-8-[(2-ethyl-1-benzothiophen-3-yl)methyl]-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazine-1,4-dione

2-[(4-bromophenyl)methyl]-8-[(2-ethyl-1-benzothiophen-3-yl)methyl]-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazine-1,4-dione (PubChem CID 166590397) has the molecular formula C25H26BrN3O2S and a molecular weight of 512.47 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-8-[(2-ethyl-1-benzothiophen-3-yl)methyl]-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-8-[(2-ethyl-1-benzothiophen-3-yl)methyl]-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazine-1,4-dione
PubChem CID166590397
Molecular FormulaC25H26BrN3O2S
Molecular Weight512.47 g/mol
Exact Mass511.09
IUPAC Name2-[(4-bromophenyl)methyl]-8-[(2-ethyl-1-benzothiophen-3-yl)methyl]-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazine-1,4-dione
SMILESCCc1sc2ccccc2c1CN1CCN2C(=O)CN(Cc3ccc(Br)cc3)C(=O)C2C1
InChIInChI=1S/C25H26BrN3O2S/c1-2-22-20(19-5-3-4-6-23(19)32-22)14-27-11-12-29-21(15-27)25(31)28(16-24(29)30)13-17-7-9-18(26)10-8-17/h3-10,21H,2,11-16H2,1H3
InChIKeyRMRIKQUZEIZGGN-UHFFFAOYSA-N
XLogP4.28
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.47
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-8-[(2-ethyl-1-benzothiophen-3-yl)methyl]-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazine-1,4-dione?
The IUPAC name of 2-[(4-bromophenyl)methyl]-8-[(2-ethyl-1-benzothiophen-3-yl)methyl]-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazine-1,4-dione (CID 166590397) is 2-[(4-bromophenyl)methyl]-8-[(2-ethyl-1-benzothiophen-3-yl)methyl]-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-8-[(2-ethyl-1-benzothiophen-3-yl)methyl]-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-8-[(2-ethyl-1-benzothiophen-3-yl)methyl]-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazine-1,4-dione is CCc1sc2ccccc2c1CN1CCN2C(=O)CN(Cc3ccc(Br)cc3)C(=O)C2C1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-8-[(2-ethyl-1-benzothiophen-3-yl)methyl]-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazine-1,4-dione?
The InChIKey is RMRIKQUZEIZGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN3O2S/c1-2-22-20(19-5-3-4-6-23(19)32-22)14-27-11-12-29-21(15-27)25(31)28(16-24(29)30)13-17-7-9-18(26)10-8-17/h3-10,21H,2,11-16H2,1H3.
What are the key properties of 2-[(4-bromophenyl)methyl]-8-[(2-ethyl-1-benzothiophen-3-yl)methyl]-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazine-1,4-dione?
2-[(4-bromophenyl)methyl]-8-[(2-ethyl-1-benzothiophen-3-yl)methyl]-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazine-1,4-dione has a molecular weight of 512.47 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-8-[(2-ethyl-1-benzothiophen-3-yl)methyl]-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 166590397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).