[(4aR,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-pyridin-2-ylmethanone

C12H15N3O3S — CID 124896170

IUPAC[(4aR,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1CCN[C@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C12H15N3O3S/c16-12(9-3-1-2-4-13-9)15-6-5-14-10-7-19(17,18)8-11(10)15/h1-4,10-11,14H,5-8H2/t10-,11-/m0/s1
InChIKeyBOHWCBWCDBKYKO-QWRGUYRKSA-N
MW281.34 g/mol
LogP-0.71
Rot. Bonds1

About [(4aR,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-pyridin-2-ylmethanone

[(4aR,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-pyridin-2-ylmethanone (PubChem CID 124896170) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is [(4aR,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(4aR,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-pyridin-2-ylmethanone
PubChem CID124896170
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name[(4aR,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1CCN[C@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C12H15N3O3S/c16-12(9-3-1-2-4-13-9)15-6-5-14-10-7-19(17,18)8-11(10)15/h1-4,10-11,14H,5-8H2/t10-,11-/m0/s1
InChIKeyBOHWCBWCDBKYKO-QWRGUYRKSA-N
XLogP-0.71
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4aR,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-pyridin-2-ylmethanone with MolForge

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Related Compounds

(4aR,7aS)-N,N-dimethyl-6,6-dioxo-1-(pyridine-2-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-sulfonamide
CID 70712898
butyl (4aR,7aS)-6,6-dioxo-1-(pyridine-2-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate
CID 70727818
(1,1-dioxo-1,4-thiazinan-4-yl)-pyridin-2-ylmethanone
CID 110743458
[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-(1-methylcyclopropyl)methanone
CID 178190648
1-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
CID 124896163
3-[3-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]phenyl]chromen-2-one
CID 171906441
[2-(2-hydroxycyclopentyl)piperidin-1-yl]-pyridin-2-ylmethanone
CID 79545297
(4aS,7aR)-N-(4-imidazol-1-ylphenyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide
CID 72866559
1-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]butan-1-one
CID 178199515
1-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-2-(2,3-difluoro-4-methylphenoxy)ethanone
CID 70750101
[2-(3-fluorophenyl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 120737504
1-[1-(pyridine-2-carbonyl)pyrrolidin-2-yl]ethanone
CID 168983000

Frequently Asked Questions

What is the IUPAC name of [(4aR,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-pyridin-2-ylmethanone?
The IUPAC name of [(4aR,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-pyridin-2-ylmethanone (CID 124896170) is [(4aR,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(4aR,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [(4aR,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-pyridin-2-ylmethanone is O=C(c1ccccn1)N1CCN[C@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of [(4aR,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-pyridin-2-ylmethanone?
The InChIKey is BOHWCBWCDBKYKO-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H15N3O3S/c16-12(9-3-1-2-4-13-9)15-6-5-14-10-7-19(17,18)8-11(10)15/h1-4,10-11,14H,5-8H2/t10-,11-/m0/s1.
What are the key properties of [(4aR,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-pyridin-2-ylmethanone?
[(4aR,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-pyridin-2-ylmethanone has a molecular weight of 281.34 g/mol, XLogP of -0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 124896170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).