1-[(4aS,7aR)-6,6-dioxo-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone

C15H25N5O4S — CID 72861981

IUPAC1-[(4aS,7aR)-6,6-dioxo-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(Cc2nncn2C(C)C)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H25N5O4S/c1-11(2)20-10-16-17-14(20)6-18-4-5-19(15(21)7-24-3)13-9-25(22,23)8-12(13)18/h10-13H,4-9H2,1-3H3/t12-,13+/m0/s1
InChIKeyHDKAUSOCNRPPJO-QWHCGFSZSA-N
MW371.46 g/mol
LogP-0.68
Rot. Bonds5

About 1-[(4aS,7aR)-6,6-dioxo-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone

1-[(4aS,7aR)-6,6-dioxo-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone (PubChem CID 72861981) has the molecular formula C15H25N5O4S and a molecular weight of 371.46 g/mol. Its IUPAC name is 1-[(4aS,7aR)-6,6-dioxo-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(4aS,7aR)-6,6-dioxo-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone
PubChem CID72861981
Molecular FormulaC15H25N5O4S
Molecular Weight371.46 g/mol
Exact Mass371.16
IUPAC Name1-[(4aS,7aR)-6,6-dioxo-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(Cc2nncn2C(C)C)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H25N5O4S/c1-11(2)20-10-16-17-14(20)6-18-4-5-19(15(21)7-24-3)13-9-25(22,23)8-12(13)18/h10-13H,4-9H2,1-3H3/t12-,13+/m0/s1
InChIKeyHDKAUSOCNRPPJO-QWHCGFSZSA-N
XLogP-0.68
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 5-0.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[(4aS,7aR)-6,6-dioxo-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone with MolForge

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Related Compounds

(4aR*,7aS*)-1-(methoxyacetyl)-4-[3-(1H-1,2,4-triazol-1-yl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70740122
1-[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 70744408
(4aR*,7aS*)-1-isobutyryl-4-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72865791
(4aR*,7aS*)-4-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N,N-dimethylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide
CID 72869970
(4aR*,7aS*)-N,N-dimethyl-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide
CID 72874450
(4aR*,7aS*)-4-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N,N-dimethylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide
CID 72879465
(4aR*,7aS*)-1-(methoxyacetyl)-4-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72894830
(4aS*,7aR*)-1-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-4-(methoxyacetyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72919684
[(4aS,7aR)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclopropylmethanone
CID 72924998
(4aS*,7aR*)-1-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(methoxyacetyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72932222
(4aR,7aS)-1-[(4-ethyl-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 133109759
1-[(4aR,7aS)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 133110290

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aR)-6,6-dioxo-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone?
The IUPAC name of 1-[(4aS,7aR)-6,6-dioxo-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone (CID 72861981) is 1-[(4aS,7aR)-6,6-dioxo-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(4aS,7aR)-6,6-dioxo-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(4aS,7aR)-6,6-dioxo-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone is COCC(=O)N1CCN(Cc2nncn2C(C)C)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 1-[(4aS,7aR)-6,6-dioxo-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone?
The InChIKey is HDKAUSOCNRPPJO-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H25N5O4S/c1-11(2)20-10-16-17-14(20)6-18-4-5-19(15(21)7-24-3)13-9-25(22,23)8-12(13)18/h10-13H,4-9H2,1-3H3/t12-,13+/m0/s1.
What are the key properties of 1-[(4aS,7aR)-6,6-dioxo-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone?
1-[(4aS,7aR)-6,6-dioxo-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone has a molecular weight of 371.46 g/mol, XLogP of -0.68, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aR)-6,6-dioxo-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone is sourced from PubChem (CID 72861981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).