1-[(4aS,7aR)-1-[(3-fluoro-2,4-dimethylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one

C18H25FN2O3S — CID 70709124

IUPAC1-[(4aS,7aR)-1-[(3-fluoro-2,4-dimethylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one
SMILESCCC(=O)N1CCN(Cc2ccc(C)c(F)c2C)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C18H25FN2O3S/c1-4-17(22)21-8-7-20(15-10-25(23,24)11-16(15)21)9-14-6-5-12(2)18(19)13(14)3/h5-6,15-16H,4,7-11H2,1-3H3/t15-,16+/m0/s1
InChIKeySCFIWSLAUNWPDZ-JKSUJKDBSA-N
MW368.47 g/mol
LogP1.66
Rot. Bonds3

About 1-[(4aS,7aR)-1-[(3-fluoro-2,4-dimethylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one

1-[(4aS,7aR)-1-[(3-fluoro-2,4-dimethylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one (PubChem CID 70709124) has the molecular formula C18H25FN2O3S and a molecular weight of 368.47 g/mol. Its IUPAC name is 1-[(4aS,7aR)-1-[(3-fluoro-2,4-dimethylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[(4aS,7aR)-1-[(3-fluoro-2,4-dimethylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one
PubChem CID70709124
Molecular FormulaC18H25FN2O3S
Molecular Weight368.47 g/mol
Exact Mass368.16
IUPAC Name1-[(4aS,7aR)-1-[(3-fluoro-2,4-dimethylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one
SMILESCCC(=O)N1CCN(Cc2ccc(C)c(F)c2C)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C18H25FN2O3S/c1-4-17(22)21-8-7-20(15-10-25(23,24)11-16(15)21)9-14-6-5-12(2)18(19)13(14)3/h5-6,15-16H,4,7-11H2,1-3H3/t15-,16+/m0/s1
InChIKeySCFIWSLAUNWPDZ-JKSUJKDBSA-N
XLogP1.66
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4aS,7aR)-1-[(3-fluoro-2,4-dimethylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one with MolForge

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Related Compounds

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
[(4aS,7aR)-1-[(2-methoxy-4-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclopropylmethanone
CID 70780261
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
1-[(4aS,7aR)-1-[(3,4-dimethylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one
CID 70752617
1-[(4aR,7aS)-1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-ethoxyethanone
CID 70756460
2-[(4aR,7aS)-1-[(4-fluoro-2-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide
CID 133109873
2-[(4aS,7aR)-1-[(4-fluoro-2-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide
CID 70739043
2-(4-fluoro-3-methylphenyl)-1-[1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone
CID 78084480
1-[(4aR,7aS)-1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-[ethyl(methyl)amino]ethanone
CID 70719696
1-[(4aS,7aR)-1-[(5-methyl-1H-imidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4,4,4-trifluorobutan-1-one
CID 133128074
1-[(4aR,7aS)-1-[(2-chloro-6-fluorophenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
CID 133125516
1-[(4aR,7aS)-1-[(3-fluorophenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one
CID 133133185

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aR)-1-[(3-fluoro-2,4-dimethylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one?
The IUPAC name of 1-[(4aS,7aR)-1-[(3-fluoro-2,4-dimethylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one (CID 70709124) is 1-[(4aS,7aR)-1-[(3-fluoro-2,4-dimethylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one.
What is the SMILES notation for 1-[(4aS,7aR)-1-[(3-fluoro-2,4-dimethylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one?
The canonical SMILES for 1-[(4aS,7aR)-1-[(3-fluoro-2,4-dimethylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one is CCC(=O)N1CCN(Cc2ccc(C)c(F)c2C)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 1-[(4aS,7aR)-1-[(3-fluoro-2,4-dimethylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one?
The InChIKey is SCFIWSLAUNWPDZ-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H25FN2O3S/c1-4-17(22)21-8-7-20(15-10-25(23,24)11-16(15)21)9-14-6-5-12(2)18(19)13(14)3/h5-6,15-16H,4,7-11H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of 1-[(4aS,7aR)-1-[(3-fluoro-2,4-dimethylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one?
1-[(4aS,7aR)-1-[(3-fluoro-2,4-dimethylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one has a molecular weight of 368.47 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aR)-1-[(3-fluoro-2,4-dimethylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one is sourced from PubChem (CID 70709124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).