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

C11H18N2O3S — CID 178190648

IUPAC[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-(1-methylcyclopropyl)methanone
SMILESCC1(C(=O)N2CCN[C@H]3CS(=O)(=O)C[C@H]32)CC1
InChIInChI=1S/C11H18N2O3S/c1-11(2-3-11)10(14)13-5-4-12-8-6-17(15,16)7-9(8)13/h8-9,12H,2-7H2,1H3/t8-,9+/m0/s1
InChIKeySUFVOFNYXVBBMQ-DTWKUNHWSA-N
MW258.34 g/mol
LogP-0.62
Rot. Bonds1

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

[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-(1-methylcyclopropyl)methanone (PubChem CID 178190648) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is [(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-(1-methylcyclopropyl)methanone.

Molecular Properties

Compound Name[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-(1-methylcyclopropyl)methanone
PubChem CID178190648
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-(1-methylcyclopropyl)methanone
SMILESCC1(C(=O)N2CCN[C@H]3CS(=O)(=O)C[C@H]32)CC1
InChIInChI=1S/C11H18N2O3S/c1-11(2-3-11)10(14)13-5-4-12-8-6-17(15,16)7-9(8)13/h8-9,12H,2-7H2,1H3/t8-,9+/m0/s1
InChIKeySUFVOFNYXVBBMQ-DTWKUNHWSA-N
XLogP-0.62
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

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
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
[(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
(4aS,7aR)-6,6-dioxo-N-[(1-phenylcyclopentyl)methyl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide
CID 119072208
(4aR,7aS)-4-(3-methylbut-2-enyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide
CID 124826404
N-[5-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]-2-methylphenyl]cyclopropanecarboxamide
CID 50971762
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
3-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]-1-(2,3-dihydro-1H-inden-4-yl)-4-methylpyridin-2-one
CID 172662857
(1-methylcyclopropyl)-[(3S)-3-methylpiperazin-1-yl]methanone;hydrochloride
CID 166001479
(2-cyclopentylpyrrolidin-1-yl)-(4-methylpiperidin-4-yl)methanone
CID 63122988
4-(4-methylphenyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide
CID 117005448
1-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
CID 74244162

Frequently Asked Questions

What is the IUPAC name of [(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-(1-methylcyclopropyl)methanone?
The IUPAC name of [(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) is [(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-(1-methylcyclopropyl)methanone.
What is the SMILES notation for [(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-(1-methylcyclopropyl)methanone?
The canonical SMILES for [(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-(1-methylcyclopropyl)methanone is CC1(C(=O)N2CCN[C@H]3CS(=O)(=O)C[C@H]32)CC1.
What is the InChIKey of [(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-(1-methylcyclopropyl)methanone?
The InChIKey is SUFVOFNYXVBBMQ-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-11(2-3-11)10(14)13-5-4-12-8-6-17(15,16)7-9(8)13/h8-9,12H,2-7H2,1H3/t8-,9+/m0/s1.
What are the key properties of [(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-(1-methylcyclopropyl)methanone?
[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-(1-methylcyclopropyl)methanone has a molecular weight of 258.34 g/mol, XLogP of -0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-(1-methylcyclopropyl)methanone is sourced from PubChem (CID 178190648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).