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

C13H22N6O3S — CID 72838057

IUPAC1-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(5-methyltetrazol-1-yl)ethanone
SMILESCCCN1CCN(C(=O)Cn2nnnc2C)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C13H22N6O3S/c1-3-4-17-5-6-18(12-9-23(21,22)8-11(12)17)13(20)7-19-10(2)14-15-16-19/h11-12H,3-9H2,1-2H3/t11-,12+/m1/s1
InChIKeyRBBHIULMFHWHQL-NEPJUHHUSA-N
MW342.43 g/mol
LogP-1.30
Rot. Bonds4

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

1-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(5-methyltetrazol-1-yl)ethanone (PubChem CID 72838057) has the molecular formula C13H22N6O3S and a molecular weight of 342.43 g/mol. Its IUPAC name is 1-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(5-methyltetrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(5-methyltetrazol-1-yl)ethanone
PubChem CID72838057
Molecular FormulaC13H22N6O3S
Molecular Weight342.43 g/mol
Exact Mass342.15
IUPAC Name1-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(5-methyltetrazol-1-yl)ethanone
SMILESCCCN1CCN(C(=O)Cn2nnnc2C)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C13H22N6O3S/c1-3-4-17-5-6-18(12-9-23(21,22)8-11(12)17)13(20)7-19-10(2)14-15-16-19/h11-12H,3-9H2,1-2H3/t11-,12+/m1/s1
InChIKeyRBBHIULMFHWHQL-NEPJUHHUSA-N
XLogP-1.30
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 ≤ 5-1.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-butyl-2-(5-tert-butyltetrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 47073910
1-(4-Methylsulfonylpiperazin-1-yl)-2-[(1-propan-2-yltetrazol-5-yl)methylsulfanyl]ethanone
CID 52000100
2-[(1-Cyclopentyltetrazol-5-yl)methylsulfanyl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 52000294
N-butyl-2-(5-tert-butyltetrazol-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 52291702
N-butyl-2-(5-tert-butyltetrazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 52291703
(4aR*,7aS*)-4-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]-N,N-dimethylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide
CID 72878341
(4aR*,7aS*)-1-isobutyl-4-(1H-tetrazol-1-ylacetyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72919197
(4aS*,7aR*)-1-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]-4-isobutyryloctahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72925412
1-[(4Ar,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(5-methyltetrazol-1-yl)ethanone
CID 72928276
(4aR,7aS)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
CID 133109473
(4aR*,7aS*)-1-(3-methylbut-2-en-1-yl)-4-[(5-methyl-1H-tetrazol-1-yl)acetyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 133113538
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)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(5-methyltetrazol-1-yl)ethanone?
The IUPAC name of 1-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(5-methyltetrazol-1-yl)ethanone (CID 72838057) is 1-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(5-methyltetrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(5-methyltetrazol-1-yl)ethanone?
The canonical SMILES for 1-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(5-methyltetrazol-1-yl)ethanone is CCCN1CCN(C(=O)Cn2nnnc2C)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 1-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(5-methyltetrazol-1-yl)ethanone?
The InChIKey is RBBHIULMFHWHQL-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H22N6O3S/c1-3-4-17-5-6-18(12-9-23(21,22)8-11(12)17)13(20)7-19-10(2)14-15-16-19/h11-12H,3-9H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of 1-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(5-methyltetrazol-1-yl)ethanone?
1-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(5-methyltetrazol-1-yl)ethanone has a molecular weight of 342.43 g/mol, XLogP of -1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(5-methyltetrazol-1-yl)ethanone is sourced from PubChem (CID 72838057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).