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

C16H20F2N2O4S — CID 70781204

IUPAC[(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3,4-difluorophenyl)methanone
SMILESCOCCN1CCN(C(=O)c2ccc(F)c(F)c2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H20F2N2O4S/c1-24-7-6-19-4-5-20(15-10-25(22,23)9-14(15)19)16(21)11-2-3-12(17)13(18)8-11/h2-3,8,14-15H,4-7,9-10H2,1H3/t14-,15+/m1/s1
InChIKeyOQVVTCHVXAOHMR-CABCVRRESA-N
MW374.41 g/mol
LogP0.53
Rot. Bonds4

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

[(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3,4-difluorophenyl)methanone (PubChem CID 70781204) has the molecular formula C16H20F2N2O4S and a molecular weight of 374.41 g/mol. Its IUPAC name is [(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3,4-difluorophenyl)methanone.

Molecular Properties

Compound Name[(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3,4-difluorophenyl)methanone
PubChem CID70781204
Molecular FormulaC16H20F2N2O4S
Molecular Weight374.41 g/mol
Exact Mass374.11
IUPAC Name[(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3,4-difluorophenyl)methanone
SMILESCOCCN1CCN(C(=O)c2ccc(F)c(F)c2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H20F2N2O4S/c1-24-7-6-19-4-5-20(15-10-25(22,23)9-14(15)19)16(21)11-2-3-12(17)13(18)8-11/h2-3,8,14-15H,4-7,9-10H2,1H3/t14-,15+/m1/s1
InChIKeyOQVVTCHVXAOHMR-CABCVRRESA-N
XLogP0.53
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-quinolin-6-ylmethanone
CID 70786231
[(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3,5-difluoro-2-pyridinyl)methanone
CID 70720280
[(4aR,7aS)-4-(3,4-difluorobenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclopropylmethanone
CID 70722898
[(4aS,7aR)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-chlorothiophen-2-yl)methanone
CID 133123169
[1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone
CID 156606088
[(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 70707813
[(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
[(4R,4aR,7aR)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3,4-difluorophenyl)methanone
CID 133144282
[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3,4-dimethoxyphenyl)methanone
CID 70741985
[(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
[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-chloro-5-fluorophenyl)methanone
CID 72913507
1-[1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-thiophen-2-ylbutan-1-one
CID 156604316

Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3,4-difluorophenyl)methanone?
The IUPAC name of [(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3,4-difluorophenyl)methanone (CID 70781204) is [(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3,4-difluorophenyl)methanone.
What is the SMILES notation for [(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3,4-difluorophenyl)methanone?
The canonical SMILES for [(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3,4-difluorophenyl)methanone is COCCN1CCN(C(=O)c2ccc(F)c(F)c2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of [(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3,4-difluorophenyl)methanone?
The InChIKey is OQVVTCHVXAOHMR-CABCVRRESA-N. The full InChI is InChI=1S/C16H20F2N2O4S/c1-24-7-6-19-4-5-20(15-10-25(22,23)9-14(15)19)16(21)11-2-3-12(17)13(18)8-11/h2-3,8,14-15H,4-7,9-10H2,1H3/t14-,15+/m1/s1.
What are the key properties of [(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3,4-difluorophenyl)methanone?
[(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3,4-difluorophenyl)methanone has a molecular weight of 374.41 g/mol, XLogP of 0.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3,4-difluorophenyl)methanone is sourced from PubChem (CID 70781204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).