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

C14H22N4O3S — CID 70751903

IUPAC[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
SMILESCCCN1CCN(C(=O)c2cc(C)[nH]n2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C14H22N4O3S/c1-3-4-17-5-6-18(13-9-22(20,21)8-12(13)17)14(19)11-7-10(2)15-16-11/h7,12-13H,3-6,8-9H2,1-2H3,(H,15,16)/t12-,13+/m1/s1
InChIKeyOELASAXHOFWPKZ-OLZOCXBDSA-N
MW326.42 g/mol
LogP0.05
Rot. Bonds3

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

[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone (PubChem CID 70751903) has the molecular formula C14H22N4O3S and a molecular weight of 326.42 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]-(5-methyl-1H-pyrazol-3-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]-(5-methyl-1H-pyrazol-3-yl)methanone
PubChem CID70751903
Molecular FormulaC14H22N4O3S
Molecular Weight326.42 g/mol
Exact Mass326.14
IUPAC Name[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
SMILESCCCN1CCN(C(=O)c2cc(C)[nH]n2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C14H22N4O3S/c1-3-4-17-5-6-18(13-9-22(20,21)8-12(13)17)14(19)11-7-10(2)15-16-11/h7,12-13H,3-6,8-9H2,1-2H3,(H,15,16)/t12-,13+/m1/s1
InChIKeyOELASAXHOFWPKZ-OLZOCXBDSA-N
XLogP0.05
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4aR,7aS)-6,6-dioxo-1-propyl-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-(3-methyl-2-buten-1-yl)-4-[(3-methyl-1H-pyrazol-5-yl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70715264
(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
N-(3-methanesulfonylprop-2-en-1-yl)-3-methyl-1H-pyrazole-5-carboxamide
CID 139018658
4-({5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)thiomorpholine
CID 42196642
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
(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
[(1R)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone
CID 97053327
N-[1-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]-3-propyl-1H-pyrazole-5-carboxamide
CID 118771189
N-(2,2-difluoroethyl)-5-ethyl-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazole-3-carboxamide
CID 132301723

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]-(5-methyl-1H-pyrazol-3-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]-(5-methyl-1H-pyrazol-3-yl)methanone (CID 70751903) is [(4aR,7aS)-6,6-dioxo-1-propyl-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)-6,6-dioxo-1-propyl-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)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone is CCCN1CCN(C(=O)c2cc(C)[nH]n2)[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]-(5-methyl-1H-pyrazol-3-yl)methanone?
The InChIKey is OELASAXHOFWPKZ-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H22N4O3S/c1-3-4-17-5-6-18(13-9-22(20,21)8-12(13)17)14(19)11-7-10(2)15-16-11/h7,12-13H,3-6,8-9H2,1-2H3,(H,15,16)/t12-,13+/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]-(5-methyl-1H-pyrazol-3-yl)methanone?
[(4aR,7aS)-6,6-dioxo-1-propyl-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 326.42 g/mol, XLogP of 0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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]-(5-methyl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 70751903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).