1-[(4aR,7aS)-6,6-dioxo-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-methoxyethanone

C17H23N3O6S — CID 74234470

IUPAC1-[(4aR,7aS)-6,6-dioxo-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(C(=O)c2noc3c2CCCC3)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C17H23N3O6S/c1-25-8-15(21)19-6-7-20(13-10-27(23,24)9-12(13)19)17(22)16-11-4-2-3-5-14(11)26-18-16/h12-13H,2-10H2,1H3/t12-,13+/m1/s1
InChIKeyUVTFZOZYWXZXQW-OLZOCXBDSA-N
MW397.45 g/mol
LogP-0.35
Rot. Bonds3

About 1-[(4aR,7aS)-6,6-dioxo-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-methoxyethanone

1-[(4aR,7aS)-6,6-dioxo-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-methoxyethanone (PubChem CID 74234470) has the molecular formula C17H23N3O6S and a molecular weight of 397.45 g/mol. Its IUPAC name is 1-[(4aR,7aS)-6,6-dioxo-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(4aR,7aS)-6,6-dioxo-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-methoxyethanone
PubChem CID74234470
Molecular FormulaC17H23N3O6S
Molecular Weight397.45 g/mol
Exact Mass397.13
IUPAC Name1-[(4aR,7aS)-6,6-dioxo-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(C(=O)c2noc3c2CCCC3)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C17H23N3O6S/c1-25-8-15(21)19-6-7-20(13-10-27(23,24)9-12(13)19)17(22)16-11-4-2-3-5-14(11)26-18-16/h12-13H,2-10H2,1H3/t12-,13+/m1/s1
InChIKeyUVTFZOZYWXZXQW-OLZOCXBDSA-N
XLogP-0.35
TPSA110.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

[1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 156606187
[(2S)-2-cyclopentylpyrrolidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone
CID 124572810
[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 129334685
1-[(4aS,7aR)-6,6-dioxo-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone
CID 72896131
1-[(4aS,7aR)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone
CID 72901329
1-[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 70768960
1-[(4aS,7aR)-1-[(3,4-dimethylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone
CID 70738228
N-[[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-2-yl]methyl]methanesulfonamide
CID 154780932
N-[(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 154758302
(2R)-2-[(3S)-4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)morpholin-3-yl]cyclohexan-1-one
CID 99702798
[(2S)-2-pyrimidin-4-ylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 124949721
2-[(4aR,7aS)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide
CID 70748544

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-6,6-dioxo-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[(4aR,7aS)-6,6-dioxo-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-methoxyethanone (CID 74234470) is 1-[(4aR,7aS)-6,6-dioxo-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(4aR,7aS)-6,6-dioxo-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(4aR,7aS)-6,6-dioxo-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-methoxyethanone is COCC(=O)N1CCN(C(=O)c2noc3c2CCCC3)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 1-[(4aR,7aS)-6,6-dioxo-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-methoxyethanone?
The InChIKey is UVTFZOZYWXZXQW-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H23N3O6S/c1-25-8-15(21)19-6-7-20(13-10-27(23,24)9-12(13)19)17(22)16-11-4-2-3-5-14(11)26-18-16/h12-13H,2-10H2,1H3/t12-,13+/m1/s1.
What are the key properties of 1-[(4aR,7aS)-6,6-dioxo-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-methoxyethanone?
1-[(4aR,7aS)-6,6-dioxo-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-methoxyethanone has a molecular weight of 397.45 g/mol, XLogP of -0.35, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-6,6-dioxo-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 74234470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).