2-[(4aS,7aR)-4-(3-ethoxypropanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide

C15H27N3O5S — CID 133120050

IUPAC2-[(4aS,7aR)-4-(3-ethoxypropanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide
SMILESCCOCCC(=O)N1CCN(CC(=O)N(C)C)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H27N3O5S/c1-4-23-8-5-14(19)18-7-6-17(9-15(20)16(2)3)12-10-24(21,22)11-13(12)18/h12-13H,4-11H2,1-3H3/t12-,13+/m0/s1
InChIKeyRGUFSYVELAMGAD-QWHCGFSZSA-N
MW361.46 g/mol
LogP-1.19
Rot. Bonds6

About 2-[(4aS,7aR)-4-(3-ethoxypropanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide

2-[(4aS,7aR)-4-(3-ethoxypropanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide (PubChem CID 133120050) has the molecular formula C15H27N3O5S and a molecular weight of 361.46 g/mol. Its IUPAC name is 2-[(4aS,7aR)-4-(3-ethoxypropanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(4aS,7aR)-4-(3-ethoxypropanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide
PubChem CID133120050
Molecular FormulaC15H27N3O5S
Molecular Weight361.46 g/mol
Exact Mass361.17
IUPAC Name2-[(4aS,7aR)-4-(3-ethoxypropanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide
SMILESCCOCCC(=O)N1CCN(CC(=O)N(C)C)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H27N3O5S/c1-4-23-8-5-14(19)18-7-6-17(9-15(20)16(2)3)12-10-24(21,22)11-13(12)18/h12-13H,4-11H2,1-3H3/t12-,13+/m0/s1
InChIKeyRGUFSYVELAMGAD-QWHCGFSZSA-N
XLogP-1.19
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 5-1.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(4aS,7aR)-4-(3-ethoxypropanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide 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-[(4aS,7aR)-4-(3-ethoxypropanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(4aS,7aR)-4-(3-ethoxypropanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide (CID 133120050) is 2-[(4aS,7aR)-4-(3-ethoxypropanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(4aS,7aR)-4-(3-ethoxypropanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(4aS,7aR)-4-(3-ethoxypropanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide is CCOCCC(=O)N1CCN(CC(=O)N(C)C)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 2-[(4aS,7aR)-4-(3-ethoxypropanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide?
The InChIKey is RGUFSYVELAMGAD-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H27N3O5S/c1-4-23-8-5-14(19)18-7-6-17(9-15(20)16(2)3)12-10-24(21,22)11-13(12)18/h12-13H,4-11H2,1-3H3/t12-,13+/m0/s1.
What are the key properties of 2-[(4aS,7aR)-4-(3-ethoxypropanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide?
2-[(4aS,7aR)-4-(3-ethoxypropanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide has a molecular weight of 361.46 g/mol, XLogP of -1.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,7aR)-4-(3-ethoxypropanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 133120050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).