[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone

C17H28N4O3S — CID 70712134

IUPAC[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone
SMILESCCCN1CCN(C(=O)c2c(C)nn(CC)c2C)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C17H28N4O3S/c1-5-7-19-8-9-20(15-11-25(23,24)10-14(15)19)17(22)16-12(3)18-21(6-2)13(16)4/h14-15H,5-11H2,1-4H3/t14-,15+/m1/s1
InChIKeyOMLAXFHMSIZQLJ-CABCVRRESA-N
MW368.50 g/mol
LogP0.85
Rot. Bonds4

About [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone

[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone (PubChem CID 70712134) has the molecular formula C17H28N4O3S and a molecular weight of 368.50 g/mol. Its IUPAC name is [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone
PubChem CID70712134
Molecular FormulaC17H28N4O3S
Molecular Weight368.50 g/mol
Exact Mass368.19
IUPAC Name[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone
SMILESCCCN1CCN(C(=O)c2c(C)nn(CC)c2C)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C17H28N4O3S/c1-5-7-19-8-9-20(15-11-25(23,24)10-14(15)19)17(22)16-12(3)18-21(6-2)13(16)4/h14-15H,5-11H2,1-4H3/t14-,15+/m1/s1
InChIKeyOMLAXFHMSIZQLJ-CABCVRRESA-N
XLogP0.85
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone with MolForge

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Related Compounds

1-(1,1-dioxo-1lambda6-thiolan-3-yl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde
CID 4961852
2-(1-(1,1-dioxidotetrahydrothiophen-3-yl)-3,5-dimethyl-1H-pyrazol-4-yl)-1-(4-(methylsulfonyl)piperazin-1-yl)ethanone
CID 45503121
(3-(ethylsulfonyl)azetidin-1-yl)(1,3,5-trimethyl-1H-pyrazol-4-yl)methanone
CID 91625517
1-[3,5-dimethyl-1-(1-methyl-3-oxo-3-thiomorpholin-4-ylpropyl)-1H-pyrazol-4-yl]ethanone
CID 118794779
(4-(tetrahydro-2H-thiopyran-4-yl)-1,4-diazepan-1-yl)(1,3,5-trimethyl-1H-pyrazol-4-yl)methanone
CID 122245361
1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-carbaldehyde
CID 2531862
(S)-1-(1,1-Dioxidotetrahydrothiophen-3-yl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde
CID 6600115
N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N,3-dimethylbutanamide
CID 8131196
N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N,3-dimethylbutanamide
CID 8131198
N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylcyclopropanecarboxamide
CID 8131508
N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylcyclopropanecarboxamide
CID 8131511
2-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 8994693

Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone?
The IUPAC name of [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone (CID 70712134) is [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone.
What is the SMILES notation for [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone?
The canonical SMILES for [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone is CCCN1CCN(C(=O)c2c(C)nn(CC)c2C)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone?
The InChIKey is OMLAXFHMSIZQLJ-CABCVRRESA-N. The full InChI is InChI=1S/C17H28N4O3S/c1-5-7-19-8-9-20(15-11-25(23,24)10-14(15)19)17(22)16-12(3)18-21(6-2)13(16)4/h14-15H,5-11H2,1-4H3/t14-,15+/m1/s1.
What are the key properties of [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone?
[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone has a molecular weight of 368.50 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone is sourced from PubChem (CID 70712134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).