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

C13H14FNO4S — CID 110290024

IUPAC(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1CCOC2CS(=O)(=O)CC21
InChIInChI=1S/C13H14FNO4S/c14-10-3-1-2-9(6-10)13(16)15-4-5-19-12-8-20(17,18)7-11(12)15/h1-3,6,11-12H,4-5,7-8H2
InChIKeyFVWXAVZTTIJMPK-UHFFFAOYSA-N
MW299.32 g/mol
LogP0.46
Rot. Bonds1

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

(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-(3-fluorophenyl)methanone (PubChem CID 110290024) has the molecular formula C13H14FNO4S and a molecular weight of 299.32 g/mol. Its IUPAC name is (6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-(3-fluorophenyl)methanone
PubChem CID110290024
Molecular FormulaC13H14FNO4S
Molecular Weight299.32 g/mol
Exact Mass299.06
IUPAC Name(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1CCOC2CS(=O)(=O)CC21
InChIInChI=1S/C13H14FNO4S/c14-10-3-1-2-9(6-10)13(16)15-4-5-19-12-8-20(17,18)7-11(12)15/h1-3,6,11-12H,4-5,7-8H2
InChIKeyFVWXAVZTTIJMPK-UHFFFAOYSA-N
XLogP0.46
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine-4-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 110629008
[(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
(2,4-dichlorophenyl)-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)methanone
CID 110290081
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
1-[4-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine-4-carbonyl)phenyl]pyrrolidin-2-one
CID 110308303
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3-aminophenyl)methanone
CID 54906161
(5-bromo-2-methoxyphenyl)-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)methanone
CID 110629009
1-(3-fluorobenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
CID 131643478
4-(3-chlorophenyl)-1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)butan-1-one
CID 110629070
(E)-1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-2-methyl-3-thiophen-2-ylprop-2-en-1-one
CID 110308338
1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-3-phenoxypropan-1-one
CID 110290051
1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-3-(4-fluorophenyl)hexan-1-one
CID 110354433

Frequently Asked Questions

What is the IUPAC name of (6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-(3-fluorophenyl)methanone?
The IUPAC name of (6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-(3-fluorophenyl)methanone (CID 110290024) is (6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-(3-fluorophenyl)methanone.
What is the SMILES notation for (6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-(3-fluorophenyl)methanone?
The canonical SMILES for (6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-(3-fluorophenyl)methanone is O=C(c1cccc(F)c1)N1CCOC2CS(=O)(=O)CC21.
What is the InChIKey of (6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-(3-fluorophenyl)methanone?
The InChIKey is FVWXAVZTTIJMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO4S/c14-10-3-1-2-9(6-10)13(16)15-4-5-19-12-8-20(17,18)7-11(12)15/h1-3,6,11-12H,4-5,7-8H2.
What are the key properties of (6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-(3-fluorophenyl)methanone?
(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-(3-fluorophenyl)methanone has a molecular weight of 299.32 g/mol, XLogP of 0.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-(3-fluorophenyl)methanone is sourced from PubChem (CID 110290024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).