2-[(5-ethylthiophen-2-yl)methyl]-3-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione

C16H22N2O2S — CID 106009295

IUPAC2-[(5-ethylthiophen-2-yl)methyl]-3-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
SMILESCCc1ccc(CN2C(=O)C3CCCCN3C(=O)C2C)s1
InChIInChI=1S/C16H22N2O2S/c1-3-12-7-8-13(21-12)10-18-11(2)15(19)17-9-5-4-6-14(17)16(18)20/h7-8,11,14H,3-6,9-10H2,1-2H3
InChIKeyKHJLINRYCPNCGM-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.42
Rot. Bonds3

About 2-[(5-ethylthiophen-2-yl)methyl]-3-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione

2-[(5-ethylthiophen-2-yl)methyl]-3-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione (PubChem CID 106009295) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 2-[(5-ethylthiophen-2-yl)methyl]-3-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name2-[(5-ethylthiophen-2-yl)methyl]-3-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
PubChem CID106009295
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name2-[(5-ethylthiophen-2-yl)methyl]-3-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
SMILESCCc1ccc(CN2C(=O)C3CCCCN3C(=O)C2C)s1
InChIInChI=1S/C16H22N2O2S/c1-3-12-7-8-13(21-12)10-18-11(2)15(19)17-9-5-4-6-14(17)16(18)20/h7-8,11,14H,3-6,9-10H2,1-2H3
InChIKeyKHJLINRYCPNCGM-UHFFFAOYSA-N
XLogP2.42
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(5-ethylthiophen-2-yl)methyl]-3-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethylthiophen-2-yl)methyl]-3-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The IUPAC name of 2-[(5-ethylthiophen-2-yl)methyl]-3-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione (CID 106009295) is 2-[(5-ethylthiophen-2-yl)methyl]-3-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for 2-[(5-ethylthiophen-2-yl)methyl]-3-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for 2-[(5-ethylthiophen-2-yl)methyl]-3-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione is CCc1ccc(CN2C(=O)C3CCCCN3C(=O)C2C)s1.
What is the InChIKey of 2-[(5-ethylthiophen-2-yl)methyl]-3-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The InChIKey is KHJLINRYCPNCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-3-12-7-8-13(21-12)10-18-11(2)15(19)17-9-5-4-6-14(17)16(18)20/h7-8,11,14H,3-6,9-10H2,1-2H3.
What are the key properties of 2-[(5-ethylthiophen-2-yl)methyl]-3-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
2-[(5-ethylthiophen-2-yl)methyl]-3-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione has a molecular weight of 306.43 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethylthiophen-2-yl)methyl]-3-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 106009295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).