3-ethyl-7-thiophen-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine

C18H21N3S — CID 3064636

IUPAC3-ethyl-7-thiophen-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine
SMILESCCN1CCN2c3ccccc3C(c3cccs3)=NCC2C1
InChIInChI=1S/C18H21N3S/c1-2-20-9-10-21-14(13-20)12-19-18(17-8-5-11-22-17)15-6-3-4-7-16(15)21/h3-8,11,14H,2,9-10,12-13H2,1H3
InChIKeyNZWYIPUOOBSVPP-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.11
Rot. Bonds2

About 3-ethyl-7-thiophen-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine

3-ethyl-7-thiophen-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine (PubChem CID 3064636) has the molecular formula C18H21N3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 3-ethyl-7-thiophen-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine.

Molecular Properties

Compound Name3-ethyl-7-thiophen-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine
PubChem CID3064636
Molecular FormulaC18H21N3S
Molecular Weight311.45 g/mol
Exact Mass311.15
IUPAC Name3-ethyl-7-thiophen-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine
SMILESCCN1CCN2c3ccccc3C(c3cccs3)=NCC2C1
InChIInChI=1S/C18H21N3S/c1-2-20-9-10-21-14(13-20)12-19-18(17-8-5-11-22-17)15-6-3-4-7-16(15)21/h3-8,11,14H,2,9-10,12-13H2,1H3
InChIKeyNZWYIPUOOBSVPP-UHFFFAOYSA-N
XLogP3.11
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-thiophen-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine?
The IUPAC name of 3-ethyl-7-thiophen-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine (CID 3064636) is 3-ethyl-7-thiophen-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine.
What is the SMILES notation for 3-ethyl-7-thiophen-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine?
The canonical SMILES for 3-ethyl-7-thiophen-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine is CCN1CCN2c3ccccc3C(c3cccs3)=NCC2C1.
What is the InChIKey of 3-ethyl-7-thiophen-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine?
The InChIKey is NZWYIPUOOBSVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3S/c1-2-20-9-10-21-14(13-20)12-19-18(17-8-5-11-22-17)15-6-3-4-7-16(15)21/h3-8,11,14H,2,9-10,12-13H2,1H3.
What are the key properties of 3-ethyl-7-thiophen-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine?
3-ethyl-7-thiophen-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine has a molecular weight of 311.45 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-thiophen-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine is sourced from PubChem (CID 3064636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).