[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(9H-fluoren-9-yl)methanone

C22H24N2O3S — CID 72939720

IUPAC[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(9H-fluoren-9-yl)methanone
SMILESCCN1CCN(C(=O)C2c3ccccc3-c3ccccc32)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C22H24N2O3S/c1-2-23-11-12-24(20-14-28(26,27)13-19(20)23)22(25)21-17-9-5-3-7-15(17)16-8-4-6-10-18(16)21/h3-10,19-21H,2,11-14H2,1H3/t19-,20+/m1/s1
InChIKeyMSWGMKMNYMQESX-UXHICEINSA-N
MW396.51 g/mol
LogP2.13
Rot. Bonds2

About [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(9H-fluoren-9-yl)methanone

[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(9H-fluoren-9-yl)methanone (PubChem CID 72939720) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 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]-(9H-fluoren-9-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]-(9H-fluoren-9-yl)methanone
PubChem CID72939720
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(9H-fluoren-9-yl)methanone
SMILESCCN1CCN(C(=O)C2c3ccccc3-c3ccccc32)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C22H24N2O3S/c1-2-23-11-12-24(20-14-28(26,27)13-19(20)23)22(25)21-17-9-5-3-7-15(17)16-8-4-6-10-18(16)21/h3-10,19-21H,2,11-14H2,1H3/t19-,20+/m1/s1
InChIKeyMSWGMKMNYMQESX-UXHICEINSA-N
XLogP2.13
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(9H-fluoren-9-yl)methanone with MolForge

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Related Compounds

4-[(4aS,7aR)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-2H-isoquinolin-1-one
CID 133121834
[(4aR,7aS)-1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 70760243
[(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
1-[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-phenylimidazol-1-yl)ethanone
CID 72843736
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
[(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
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
(1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone
CID 156604128
1-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-hydroxyphenyl)ethanone
CID 70735293
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
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

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]-(9H-fluoren-9-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]-(9H-fluoren-9-yl)methanone (CID 72939720) is [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(9H-fluoren-9-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]-(9H-fluoren-9-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]-(9H-fluoren-9-yl)methanone is CCN1CCN(C(=O)C2c3ccccc3-c3ccccc32)[C@H]2CS(=O)(=O)C[C@H]21.
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]-(9H-fluoren-9-yl)methanone?
The InChIKey is MSWGMKMNYMQESX-UXHICEINSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-2-23-11-12-24(20-14-28(26,27)13-19(20)23)22(25)21-17-9-5-3-7-15(17)16-8-4-6-10-18(16)21/h3-10,19-21H,2,11-14H2,1H3/t19-,20+/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]-(9H-fluoren-9-yl)methanone?
[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(9H-fluoren-9-yl)methanone has a molecular weight of 396.51 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 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]-(9H-fluoren-9-yl)methanone is sourced from PubChem (CID 72939720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).