[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1-methyl-3-propylpyrazol-5-yl)methanone

C16H26N4O3S — CID 70715337

IUPAC[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1-methyl-3-propylpyrazol-5-yl)methanone
SMILESCCCc1cc(C(=O)N2CCN(CC)[C@@H]3CS(=O)(=O)C[C@@H]32)n(C)n1
InChIInChI=1S/C16H26N4O3S/c1-4-6-12-9-13(18(3)17-12)16(21)20-8-7-19(5-2)14-10-24(22,23)11-15(14)20/h9,14-15H,4-8,10-11H2,1-3H3/t14-,15+/m1/s1
InChIKeyDRRCRGXBIPAULW-CABCVRRESA-N
MW354.48 g/mol
LogP0.32
Rot. Bonds4

About [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1-methyl-3-propylpyrazol-5-yl)methanone

[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1-methyl-3-propylpyrazol-5-yl)methanone (PubChem CID 70715337) has the molecular formula C16H26N4O3S and a molecular weight of 354.48 g/mol. Its IUPAC name is [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1-methyl-3-propylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1-methyl-3-propylpyrazol-5-yl)methanone
PubChem CID70715337
Molecular FormulaC16H26N4O3S
Molecular Weight354.48 g/mol
Exact Mass354.17
IUPAC Name[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1-methyl-3-propylpyrazol-5-yl)methanone
SMILESCCCc1cc(C(=O)N2CCN(CC)[C@@H]3CS(=O)(=O)C[C@@H]32)n(C)n1
InChIInChI=1S/C16H26N4O3S/c1-4-6-12-9-13(18(3)17-12)16(21)20-8-7-19(5-2)14-10-24(22,23)11-15(14)20/h9,14-15H,4-8,10-11H2,1-3H3/t14-,15+/m1/s1
InChIKeyDRRCRGXBIPAULW-CABCVRRESA-N
XLogP0.32
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]methanone
CID 70753004
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
3-butyl-1-methyl-4-(1-methyl-3-propylpyrazole-5-carbonyl)piperazin-2-one
CID 70788238
[(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
(2,5-dimethylphenyl)-(6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)methanone
CID 78086513
1-[(4aR,8aR)-1-(1-methyl-3-propylpyrazole-5-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one
CID 56853904
1-(1-methyl-3-propylpyrazol-5-yl)ethanone
CID 58815494
[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(4-hydroxyphenyl)methanone
CID 70762788
3-[(4aR,7aS)-4-(1-ethylpyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid
CID 72934451
[(4aR,7aS)-1-butyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,5-difluorophenyl)methanone
CID 70709895
6-[(4aS,7aR)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 133133420
[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 70734684

Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1-methyl-3-propylpyrazol-5-yl)methanone?
The IUPAC name of [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1-methyl-3-propylpyrazol-5-yl)methanone (CID 70715337) is [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1-methyl-3-propylpyrazol-5-yl)methanone.
What is the SMILES notation for [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1-methyl-3-propylpyrazol-5-yl)methanone?
The canonical SMILES for [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1-methyl-3-propylpyrazol-5-yl)methanone is CCCc1cc(C(=O)N2CCN(CC)[C@@H]3CS(=O)(=O)C[C@@H]32)n(C)n1.
What is the InChIKey of [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1-methyl-3-propylpyrazol-5-yl)methanone?
The InChIKey is DRRCRGXBIPAULW-CABCVRRESA-N. The full InChI is InChI=1S/C16H26N4O3S/c1-4-6-12-9-13(18(3)17-12)16(21)20-8-7-19(5-2)14-10-24(22,23)11-15(14)20/h9,14-15H,4-8,10-11H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1-methyl-3-propylpyrazol-5-yl)methanone?
[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1-methyl-3-propylpyrazol-5-yl)methanone has a molecular weight of 354.48 g/mol, XLogP of 0.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1-methyl-3-propylpyrazol-5-yl)methanone is sourced from PubChem (CID 70715337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).