[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone

C16H24N4O3S — CID 70715264

IUPAC[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
SMILESCC(C)=CCN1CCN(C(=O)c2cc(C)[nH]n2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H24N4O3S/c1-11(2)4-5-19-6-7-20(15-10-24(22,23)9-14(15)19)16(21)13-8-12(3)17-18-13/h4,8,14-15H,5-7,9-10H2,1-3H3,(H,17,18)/t14-,15+/m1/s1
InChIKeyHNGNDDANGVBOMV-CABCVRRESA-N
MW352.46 g/mol
LogP0.61
Rot. Bonds3

About [(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone

[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone (PubChem CID 70715264) has the molecular formula C16H24N4O3S and a molecular weight of 352.46 g/mol. Its IUPAC name is [(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
PubChem CID70715264
Molecular FormulaC16H24N4O3S
Molecular Weight352.46 g/mol
Exact Mass352.16
IUPAC Name[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
SMILESCC(C)=CCN1CCN(C(=O)c2cc(C)[nH]n2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H24N4O3S/c1-11(2)4-5-19-6-7-20(15-10-24(22,23)9-14(15)19)16(21)13-8-12(3)17-18-13/h4,8,14-15H,5-7,9-10H2,1-3H3,(H,17,18)/t14-,15+/m1/s1
InChIKeyHNGNDDANGVBOMV-CABCVRRESA-N
XLogP0.61
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone with MolForge

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Related Compounds

(4aR*,7aS*)-1-ethyl-4-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70716266
(4aR*,7aS*)-1-propyl-4-(1H-pyrazol-3-ylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70735823
[3-[[methyl(propan-2-yl)amino]methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 97516806
N-{4-[(Dimethylamino)methyl]-1-methanesulfonylpyrrolidin-3-YL}-3-methyl-1H-pyrazole-5-carboxamide
CID 91911015
(4aR*,7aS*)-1-(3-methylbutanoyl)-4-[(3-methyl-1H-pyrazol-5-yl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70712790
(4aS*,7aR*)-1-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-4-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70751903
(4aR*,7aS*)-1-(3-methyl-2-buten-1-yl)-4-[(3-propyl-1H-pyrazol-5-yl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70773483
N-methyl-N-(2-methylsulfonylcyclohexyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 71851108
N-[1-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]-3-propyl-1H-pyrazole-5-carboxamide
CID 118771189
N-(cyclohexa-1,3-dien-1-ylmethyl)-N-[2-(5,6-dimethyl-1,1-dioxothian-3-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 123819720
N-[(E,2Z)-3-chloro-2-ethylidenepent-3-enyl]-N-[2-(1,1-dioxothian-4-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 130312448
N-[2-(6,6-dimethyl-1,1-dioxothian-3-yl)ethyl]-N-[(2E,4Z)-2-ethenylhepta-2,4,6-trienyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 155019520

Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone (CID 70715264) is [(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone is CC(C)=CCN1CCN(C(=O)c2cc(C)[nH]n2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of [(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The InChIKey is HNGNDDANGVBOMV-CABCVRRESA-N. The full InChI is InChI=1S/C16H24N4O3S/c1-11(2)4-5-19-6-7-20(15-10-24(22,23)9-14(15)19)16(21)13-8-12(3)17-18-13/h4,8,14-15H,5-7,9-10H2,1-3H3,(H,17,18)/t14-,15+/m1/s1.
What are the key properties of [(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone has a molecular weight of 352.46 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 70715264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).