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

C14H27N3O4S — CID 70732720

IUPAC2-[(4aS,7aR)-1-(2-ethoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide
SMILESCCOCCN1CCN(CC(=O)N(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C14H27N3O4S/c1-4-21-8-7-16-5-6-17(9-14(18)15(2)3)13-11-22(19,20)10-12(13)16/h12-13H,4-11H2,1-3H3/t12-,13+/m0/s1
InChIKeyYTKMXWIGONZYMW-QWHCGFSZSA-N
MW333.45 g/mol
LogP-1.11
Rot. Bonds6

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

2-[(4aS,7aR)-1-(2-ethoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide (PubChem CID 70732720) has the molecular formula C14H27N3O4S and a molecular weight of 333.45 g/mol. Its IUPAC name is 2-[(4aS,7aR)-1-(2-ethoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(4aS,7aR)-1-(2-ethoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide
PubChem CID70732720
Molecular FormulaC14H27N3O4S
Molecular Weight333.45 g/mol
Exact Mass333.17
IUPAC Name2-[(4aS,7aR)-1-(2-ethoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide
SMILESCCOCCN1CCN(CC(=O)N(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C14H27N3O4S/c1-4-21-8-7-16-5-6-17(9-14(18)15(2)3)13-11-22(19,20)10-12(13)16/h12-13H,4-11H2,1-3H3/t12-,13+/m0/s1
InChIKeyYTKMXWIGONZYMW-QWHCGFSZSA-N
XLogP-1.11
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 5-1.11
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)-1-(2-ethoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide with MolForge

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Related Compounds

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
2-[(4aS,7aR)-1-(5-fluoropentyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide
CID 70730760
(4aS,7aR)-1-[2-(dimethylamino)-2-oxoethyl]-N,N-diethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
CID 133135161
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
2-[(4aR,7aS)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide
CID 70748544
2-[(4aS,7aR)-6,6-dioxo-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide
CID 70742347
2-[(4aR,7aS)-4-[2-[2-methoxyethyl(methyl)amino]acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide
CID 70782951
2-[(4aR,7aS)-6,6-dioxo-4-(2-propylsulfanylacetyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide
CID 70765075
2-[(4aS,7aR)-1-[2-(4-chloropyrazol-1-yl)ethyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide
CID 70781834
2-[(4aS,7aR)-4-(cyclohexanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide
CID 133133119
2-[(4aR,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide
CID 133116192
2-[1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-1-piperidin-1-ylethanone
CID 78087862

Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,7aR)-1-(2-ethoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(4aS,7aR)-1-(2-ethoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide (CID 70732720) is 2-[(4aS,7aR)-1-(2-ethoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(4aS,7aR)-1-(2-ethoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(4aS,7aR)-1-(2-ethoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide is CCOCCN1CCN(CC(=O)N(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of 2-[(4aS,7aR)-1-(2-ethoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide?
The InChIKey is YTKMXWIGONZYMW-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H27N3O4S/c1-4-21-8-7-16-5-6-17(9-14(18)15(2)3)13-11-22(19,20)10-12(13)16/h12-13H,4-11H2,1-3H3/t12-,13+/m0/s1.
What are the key properties of 2-[(4aS,7aR)-1-(2-ethoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide?
2-[(4aS,7aR)-1-(2-ethoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide has a molecular weight of 333.45 g/mol, XLogP of -1.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,7aR)-1-(2-ethoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 70732720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).