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

C14H23N5O4S — CID 72932222

IUPAC1-[(4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(Cc2nc(C)nn2C)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C14H23N5O4S/c1-10-15-13(17(2)16-10)6-18-4-5-19(14(20)7-23-3)12-9-24(21,22)8-11(12)18/h11-12H,4-9H2,1-3H3/t11-,12+/m0/s1
InChIKeyHGAZHGLWOXRWKL-NWDGAFQWSA-N
MW357.44 g/mol
LogP-1.42
Rot. Bonds4

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

1-[(4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone (PubChem CID 72932222) has the molecular formula C14H23N5O4S and a molecular weight of 357.44 g/mol. Its IUPAC name is 1-[(4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone
PubChem CID72932222
Molecular FormulaC14H23N5O4S
Molecular Weight357.44 g/mol
Exact Mass357.15
IUPAC Name1-[(4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(Cc2nc(C)nn2C)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C14H23N5O4S/c1-10-15-13(17(2)16-10)6-18-4-5-19(14(20)7-23-3)12-9-24(21,22)8-11(12)18/h11-12H,4-9H2,1-3H3/t11-,12+/m0/s1
InChIKeyHGAZHGLWOXRWKL-NWDGAFQWSA-N
XLogP-1.42
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 5-1.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[(4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-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
(4aS*,7aR*)-1-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-4-(methoxyacetyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72861981
(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-(methoxyacetyl)-4-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72894830
(4aR*,7aS*)-1-(cyclopropylcarbonyl)-4-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72905326
(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-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]-4-isobutyryloctahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72925412
(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
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
(4aR*,7aS*)-1-(methoxyacetyl)-4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 133111684
1-[1-[(2,5-Dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone
CID 156605148

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone?
The IUPAC name of 1-[(4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone (CID 72932222) is 1-[(4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone is COCC(=O)N1CCN(Cc2nc(C)nn2C)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 1-[(4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone?
The InChIKey is HGAZHGLWOXRWKL-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H23N5O4S/c1-10-15-13(17(2)16-10)6-18-4-5-19(14(20)7-23-3)12-9-24(21,22)8-11(12)18/h11-12H,4-9H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of 1-[(4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone?
1-[(4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone has a molecular weight of 357.44 g/mol, XLogP of -1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone is sourced from PubChem (CID 72932222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).