1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(tetrazol-1-yl)ethanone

C13H22N6O3S — CID 72919197

IUPAC1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(tetrazol-1-yl)ethanone
SMILESCC(C)CN1CCN(C(=O)Cn2cnnn2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C13H22N6O3S/c1-10(2)5-17-3-4-19(12-8-23(21,22)7-11(12)17)13(20)6-18-9-14-15-16-18/h9-12H,3-8H2,1-2H3/t11-,12+/m1/s1
InChIKeyFFASXMDVDMCZRW-NEPJUHHUSA-N
MW342.43 g/mol
LogP-1.36
Rot. Bonds4

About 1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(tetrazol-1-yl)ethanone

1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(tetrazol-1-yl)ethanone (PubChem CID 72919197) has the molecular formula C13H22N6O3S and a molecular weight of 342.43 g/mol. Its IUPAC name is 1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(tetrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(tetrazol-1-yl)ethanone
PubChem CID72919197
Molecular FormulaC13H22N6O3S
Molecular Weight342.43 g/mol
Exact Mass342.15
IUPAC Name1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(tetrazol-1-yl)ethanone
SMILESCC(C)CN1CCN(C(=O)Cn2cnnn2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C13H22N6O3S/c1-10(2)5-17-3-4-19(12-8-23(21,22)7-11(12)17)13(20)6-18-9-14-15-16-18/h9-12H,3-8H2,1-2H3/t11-,12+/m1/s1
InChIKeyFFASXMDVDMCZRW-NEPJUHHUSA-N
XLogP-1.36
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 5-1.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(tetrazol-1-yl)ethanone with MolForge

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Related Compounds

(4aR*,7aS*)-1-(cyclopropylmethyl)-4-[3-(1H-tetrazol-1-yl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70704976
(4aR*,7aS*)-1-propionyl-4-[3-(1H-1,2,4-triazol-1-yl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70708860
(4aR*,7aS*)-1-isobutyl-4-[3-(1H-tetrazol-1-yl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70785406
(4aR*,7aS*)-1-(3-methyl-2-buten-1-yl)-4-[3-(1H-tetrazol-1-yl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70787770
(4aS*,7aR*)-1-[(5-methyl-1H-tetrazol-1-yl)acetyl]-4-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72838057
1-(4-(methylsulfonyl)piperidin-1-yl)-2-(1H-tetrazol-1-yl)ethanone
CID 90586493
1-(4-(isobutylsulfonyl)piperidin-1-yl)-2-(1H-tetrazol-1-yl)ethanone
CID 90590151
1-(3-Methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(tetrazol-1-yl)ethanone
CID 90591022
1-(3-(isobutylsulfonyl)azetidin-1-yl)-2-(1H-tetrazol-1-yl)ethanone
CID 90594232
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(tetrazol-1-yl)acetamide
CID 110852994
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(tetrazol-1-yl)acetamide
CID 110853797
1-[(4aS,7aR)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(tetrazol-1-yl)ethanone
CID 133121933

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(tetrazol-1-yl)ethanone?
The IUPAC name of 1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(tetrazol-1-yl)ethanone (CID 72919197) is 1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(tetrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(tetrazol-1-yl)ethanone?
The canonical SMILES for 1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(tetrazol-1-yl)ethanone is CC(C)CN1CCN(C(=O)Cn2cnnn2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(tetrazol-1-yl)ethanone?
The InChIKey is FFASXMDVDMCZRW-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H22N6O3S/c1-10(2)5-17-3-4-19(12-8-23(21,22)7-11(12)17)13(20)6-18-9-14-15-16-18/h9-12H,3-8H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of 1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(tetrazol-1-yl)ethanone?
1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(tetrazol-1-yl)ethanone has a molecular weight of 342.43 g/mol, XLogP of -1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(tetrazol-1-yl)ethanone is sourced from PubChem (CID 72919197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).