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

C17H22F2N2O3S — CID 70709895

IUPAC[(4aR,7aS)-1-butyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,5-difluorophenyl)methanone
SMILESCCCCN1CCN(C(=O)c2cc(F)ccc2F)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C17H22F2N2O3S/c1-2-3-6-20-7-8-21(16-11-25(23,24)10-15(16)20)17(22)13-9-12(18)4-5-14(13)19/h4-5,9,15-16H,2-3,6-8,10-11H2,1H3/t15-,16+/m1/s1
InChIKeyLWBXVYOEQNVPJJ-CVEARBPZSA-N
MW372.44 g/mol
LogP1.69
Rot. Bonds4

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

[(4aR,7aS)-1-butyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,5-difluorophenyl)methanone (PubChem CID 70709895) has the molecular formula C17H22F2N2O3S and a molecular weight of 372.44 g/mol. Its IUPAC name is [(4aR,7aS)-1-butyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,5-difluorophenyl)methanone.

Molecular Properties

Compound Name[(4aR,7aS)-1-butyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,5-difluorophenyl)methanone
PubChem CID70709895
Molecular FormulaC17H22F2N2O3S
Molecular Weight372.44 g/mol
Exact Mass372.13
IUPAC Name[(4aR,7aS)-1-butyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,5-difluorophenyl)methanone
SMILESCCCCN1CCN(C(=O)c2cc(F)ccc2F)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C17H22F2N2O3S/c1-2-3-6-20-7-8-21(16-11-25(23,24)10-15(16)20)17(22)13-9-12(18)4-5-14(13)19/h4-5,9,15-16H,2-3,6-8,10-11H2,1H3/t15-,16+/m1/s1
InChIKeyLWBXVYOEQNVPJJ-CVEARBPZSA-N
XLogP1.69
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(4aS,7aR)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-chloro-4-fluorophenyl)methanone
CID 133131741
(2,5-dimethylphenyl)-(6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)methanone
CID 78086513
[(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
[(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
[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-ethylphenyl)methanone
CID 72941364
[(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
[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1H-pyrrol-2-yl)methanone
CID 70749076
[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 70710006
[(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
[(4aS,7aR)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-hydroxyphenyl)methanone
CID 133116243
2-[(4aR,7aS)-4-(3-fluorobenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide
CID 70724789
[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-pyridin-3-ylmethanone
CID 70772016

Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-1-butyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,5-difluorophenyl)methanone?
The IUPAC name of [(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) is [(4aR,7aS)-1-butyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,5-difluorophenyl)methanone.
What is the SMILES notation for [(4aR,7aS)-1-butyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,5-difluorophenyl)methanone?
The canonical SMILES for [(4aR,7aS)-1-butyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,5-difluorophenyl)methanone is CCCCN1CCN(C(=O)c2cc(F)ccc2F)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of [(4aR,7aS)-1-butyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,5-difluorophenyl)methanone?
The InChIKey is LWBXVYOEQNVPJJ-CVEARBPZSA-N. The full InChI is InChI=1S/C17H22F2N2O3S/c1-2-3-6-20-7-8-21(16-11-25(23,24)10-15(16)20)17(22)13-9-12(18)4-5-14(13)19/h4-5,9,15-16H,2-3,6-8,10-11H2,1H3/t15-,16+/m1/s1.
What are the key properties of [(4aR,7aS)-1-butyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,5-difluorophenyl)methanone?
[(4aR,7aS)-1-butyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,5-difluorophenyl)methanone has a molecular weight of 372.44 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-1-butyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,5-difluorophenyl)methanone is sourced from PubChem (CID 70709895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).