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

C15H28FN3O3S — CID 70730760

IUPAC2-[(4aS,7aR)-1-(5-fluoropentyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCN(CCCCCF)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H28FN3O3S/c1-17(2)15(20)10-19-9-8-18(7-5-3-4-6-16)13-11-23(21,22)12-14(13)19/h13-14H,3-12H2,1-2H3/t13-,14+/m0/s1
InChIKeyRRBURCGHBFFJDD-UONOGXRCSA-N
MW349.47 g/mol
LogP-0.00
Rot. Bonds7

About 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

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 (PubChem CID 70730760) has the molecular formula C15H28FN3O3S and a molecular weight of 349.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(4aS,7aR)-1-(5-fluoropentyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide
PubChem CID70730760
Molecular FormulaC15H28FN3O3S
Molecular Weight349.47 g/mol
Exact Mass349.18
IUPAC Name2-[(4aS,7aR)-1-(5-fluoropentyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCN(CCCCCF)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H28FN3O3S/c1-17(2)15(20)10-19-9-8-18(7-5-3-4-6-16)13-11-23(21,22)12-14(13)19/h13-14H,3-12H2,1-2H3/t13-,14+/m0/s1
InChIKeyRRBURCGHBFFJDD-UONOGXRCSA-N
XLogP-0.00
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 5-0.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
(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-(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)-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-[(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-[(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-[(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-[(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-[(4aR,7aS)-1-[(4-fluoro-2-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide
CID 133109873
2-[(4aS,7aR)-1-[(4-fluoro-2-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide
CID 70739043

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C(=O)CN1CCN(CCCCCF)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 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?
The InChIKey is RRBURCGHBFFJDD-UONOGXRCSA-N. The full InChI is InChI=1S/C15H28FN3O3S/c1-17(2)15(20)10-19-9-8-18(7-5-3-4-6-16)13-11-23(21,22)12-14(13)19/h13-14H,3-12H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 349.47 g/mol, XLogP of -0.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70730760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).