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

C14H25N3O5S — CID 70716155

IUPAC2-[(4aR,7aS)-4-(3-methoxypropanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide
SMILESCOCCC(=O)N1CCN(CC(=O)N(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C14H25N3O5S/c1-15(2)14(19)8-16-5-6-17(13(18)4-7-22-3)12-10-23(20,21)9-11(12)16/h11-12H,4-10H2,1-3H3/t11-,12+/m1/s1
InChIKeyAAXCWOMQGNRBMT-NEPJUHHUSA-N
MW347.44 g/mol
LogP-1.58
Rot. Bonds5

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

2-[(4aR,7aS)-4-(3-methoxypropanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide (PubChem CID 70716155) has the molecular formula C14H25N3O5S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[(4aR,7aS)-4-(3-methoxypropanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(4aR,7aS)-4-(3-methoxypropanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide
PubChem CID70716155
Molecular FormulaC14H25N3O5S
Molecular Weight347.44 g/mol
Exact Mass347.15
IUPAC Name2-[(4aR,7aS)-4-(3-methoxypropanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide
SMILESCOCCC(=O)N1CCN(CC(=O)N(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C14H25N3O5S/c1-15(2)14(19)8-16-5-6-17(13(18)4-7-22-3)12-10-23(20,21)9-11(12)16/h11-12H,4-10H2,1-3H3/t11-,12+/m1/s1
InChIKeyAAXCWOMQGNRBMT-NEPJUHHUSA-N
XLogP-1.58
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 5-1.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,7aS)-4-(3-methoxypropanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(4aR,7aS)-4-(3-methoxypropanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide (CID 70716155) is 2-[(4aR,7aS)-4-(3-methoxypropanoyl)-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-[(4aR,7aS)-4-(3-methoxypropanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(4aR,7aS)-4-(3-methoxypropanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide is COCCC(=O)N1CCN(CC(=O)N(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of 2-[(4aR,7aS)-4-(3-methoxypropanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide?
The InChIKey is AAXCWOMQGNRBMT-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H25N3O5S/c1-15(2)14(19)8-16-5-6-17(13(18)4-7-22-3)12-10-23(20,21)9-11(12)16/h11-12H,4-10H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of 2-[(4aR,7aS)-4-(3-methoxypropanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide?
2-[(4aR,7aS)-4-(3-methoxypropanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide has a molecular weight of 347.44 g/mol, XLogP of -1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,7aS)-4-(3-methoxypropanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 70716155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).