1-[(4aR,7aS)-4-(3-acetyl-1H-pyrazole-5-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one

C15H20N4O5S — CID 70773521

IUPAC1-[(4aR,7aS)-4-(3-acetyl-1H-pyrazole-5-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C(=O)c2cc(C(C)=O)n[nH]2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H20N4O5S/c1-3-14(21)18-4-5-19(13-8-25(23,24)7-12(13)18)15(22)11-6-10(9(2)20)16-17-11/h6,12-13H,3-5,7-8H2,1-2H3,(H,16,17)/t12-,13+/m1/s1
InChIKeyAWLWCBSTNJEHMW-OLZOCXBDSA-N
MW368.42 g/mol
LogP-0.53
Rot. Bonds3

About 1-[(4aR,7aS)-4-(3-acetyl-1H-pyrazole-5-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one

1-[(4aR,7aS)-4-(3-acetyl-1H-pyrazole-5-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one (PubChem CID 70773521) has the molecular formula C15H20N4O5S and a molecular weight of 368.42 g/mol. Its IUPAC name is 1-[(4aR,7aS)-4-(3-acetyl-1H-pyrazole-5-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(4aR,7aS)-4-(3-acetyl-1H-pyrazole-5-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one
PubChem CID70773521
Molecular FormulaC15H20N4O5S
Molecular Weight368.42 g/mol
Exact Mass368.12
IUPAC Name1-[(4aR,7aS)-4-(3-acetyl-1H-pyrazole-5-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C(=O)c2cc(C(C)=O)n[nH]2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H20N4O5S/c1-3-14(21)18-4-5-19(13-8-25(23,24)7-12(13)18)15(22)11-6-10(9(2)20)16-17-11/h6,12-13H,3-5,7-8H2,1-2H3,(H,16,17)/t12-,13+/m1/s1
InChIKeyAWLWCBSTNJEHMW-OLZOCXBDSA-N
XLogP-0.53
TPSA120.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(4aR,7aS)-4-(3-acetyl-1H-pyrazole-5-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one with MolForge

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Related Compounds

5-[(4aR,7aS)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-2-methyl-1H-pyridin-4-one
CID 70780776
1-[(4aR,7aS)-6,6-dioxo-4-(5-propylthiophene-3-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one
CID 70716407
1-[(4aR,7aS)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one
CID 70707101
1-[(4aS,7aR)-6,6-dioxo-4-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone
CID 133117911
1-[(4aR,7aS)-4-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one
CID 70707372
1-[(4aR,7aS)-4-(3-chlorothiophene-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one
CID 70714627
[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-ethyl-1H-pyrazol-3-yl)methanone
CID 70731919
[(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone
CID 133135182
2H-benzotriazol-5-yl-(1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)methanone
CID 78081320
[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2H-benzotriazol-5-yl)methanone
CID 70752901
1-[(4aS,7aR)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one
CID 70759837
1-[(4aR,7aS)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-5-phenylpentan-1-one
CID 70762900

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-4-(3-acetyl-1H-pyrazole-5-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one?
The IUPAC name of 1-[(4aR,7aS)-4-(3-acetyl-1H-pyrazole-5-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one (CID 70773521) is 1-[(4aR,7aS)-4-(3-acetyl-1H-pyrazole-5-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(4aR,7aS)-4-(3-acetyl-1H-pyrazole-5-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one?
The canonical SMILES for 1-[(4aR,7aS)-4-(3-acetyl-1H-pyrazole-5-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one is CCC(=O)N1CCN(C(=O)c2cc(C(C)=O)n[nH]2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 1-[(4aR,7aS)-4-(3-acetyl-1H-pyrazole-5-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one?
The InChIKey is AWLWCBSTNJEHMW-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H20N4O5S/c1-3-14(21)18-4-5-19(13-8-25(23,24)7-12(13)18)15(22)11-6-10(9(2)20)16-17-11/h6,12-13H,3-5,7-8H2,1-2H3,(H,16,17)/t12-,13+/m1/s1.
What are the key properties of 1-[(4aR,7aS)-4-(3-acetyl-1H-pyrazole-5-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one?
1-[(4aR,7aS)-4-(3-acetyl-1H-pyrazole-5-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one has a molecular weight of 368.42 g/mol, XLogP of -0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-4-(3-acetyl-1H-pyrazole-5-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one is sourced from PubChem (CID 70773521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).