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

C14H17FN2O5S2 — CID 133139259

IUPAC[(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(3-fluorophenyl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2cccc(F)c2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C14H17FN2O5S2/c1-23(19,20)17-6-5-16(12-8-24(21,22)9-13(12)17)14(18)10-3-2-4-11(15)7-10/h2-4,7,12-13H,5-6,8-9H2,1H3/t12-,13+/m1/s1
InChIKeyBFTPWJOYJSRRJB-OLZOCXBDSA-N
MW376.43 g/mol
LogP-0.29
Rot. Bonds2

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

[(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(3-fluorophenyl)methanone (PubChem CID 133139259) has the molecular formula C14H17FN2O5S2 and a molecular weight of 376.43 g/mol. Its IUPAC name is [(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(3-fluorophenyl)methanone
PubChem CID133139259
Molecular FormulaC14H17FN2O5S2
Molecular Weight376.43 g/mol
Exact Mass376.06
IUPAC Name[(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(3-fluorophenyl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2cccc(F)c2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C14H17FN2O5S2/c1-23(19,20)17-6-5-16(12-8-24(21,22)9-13(12)17)14(18)10-3-2-4-11(15)7-10/h2-4,7,12-13H,5-6,8-9H2,1H3/t12-,13+/m1/s1
InChIKeyBFTPWJOYJSRRJB-OLZOCXBDSA-N
XLogP-0.29
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(4aS,7aR)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-phenylmethanone
CID 70717047
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
(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-(3-fluorophenyl)methanone
CID 110290024
[(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(2,4-dimethylphenyl)methanone
CID 133126289
[(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(1-ethylpyrazol-3-yl)methanone
CID 133118073
[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-fluorophenyl)methanone
CID 131687643
[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[3-(1,2-thiazol-4-yl)phenyl]methanone
CID 169418081
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-fluorophenyl)methanone
CID 80504536
[(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-[(5-methyl-1H-imidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-hydroxyphenyl)methanone
CID 133125994
1-(3-fluorobenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
CID 131643478
3-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine-4-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 110629008

Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(3-fluorophenyl)methanone (CID 133139259) is [(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(3-fluorophenyl)methanone is CS(=O)(=O)N1CCN(C(=O)c2cccc(F)c2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of [(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(3-fluorophenyl)methanone?
The InChIKey is BFTPWJOYJSRRJB-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H17FN2O5S2/c1-23(19,20)17-6-5-16(12-8-24(21,22)9-13(12)17)14(18)10-3-2-4-11(15)7-10/h2-4,7,12-13H,5-6,8-9H2,1H3/t12-,13+/m1/s1.
What are the key properties of [(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(3-fluorophenyl)methanone?
[(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(3-fluorophenyl)methanone has a molecular weight of 376.43 g/mol, XLogP of -0.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 133139259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).