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

C16H20ClNO4S — CID 110629070

IUPAC4-(3-chlorophenyl)-1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)butan-1-one
SMILESO=C(CCCc1cccc(Cl)c1)N1CCOC2CS(=O)(=O)CC21
InChIInChI=1S/C16H20ClNO4S/c17-13-5-1-3-12(9-13)4-2-6-16(19)18-7-8-22-15-11-23(20,21)10-14(15)18/h1,3,5,9,14-15H,2,4,6-8,10-11H2
InChIKeyCGFKAHGPARGTKX-UHFFFAOYSA-N
MW357.86 g/mol
LogP1.69
Rot. Bonds4

About 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

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 (PubChem CID 110629070) has the molecular formula C16H20ClNO4S and a molecular weight of 357.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(3-chlorophenyl)-1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)butan-1-one
PubChem CID110629070
Molecular FormulaC16H20ClNO4S
Molecular Weight357.86 g/mol
Exact Mass357.08
IUPAC Name4-(3-chlorophenyl)-1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)butan-1-one
SMILESO=C(CCCc1cccc(Cl)c1)N1CCOC2CS(=O)(=O)CC21
InChIInChI=1S/C16H20ClNO4S/c17-13-5-1-3-12(9-13)4-2-6-16(19)18-7-8-22-15-11-23(20,21)10-14(15)18/h1,3,5,9,14-15H,2,4,6-8,10-11H2
InChIKeyCGFKAHGPARGTKX-UHFFFAOYSA-N
XLogP1.69
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.86
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-5-phenylpentan-1-one
CID 110308330
1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-4-(2-methylphenyl)butan-1-one
CID 110629065
4-(3-chlorophenyl)-1-(3-methylmorpholin-4-yl)butan-1-one
CID 110631138
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
(2,4-dichlorophenyl)-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)methanone
CID 110290081
1-[(4aR,7aS)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-5-phenylpentan-1-one
CID 70762900
N,N-diethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine-4-carboxamide
CID 110290084
4-(3-phenylpropylsulfonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide
CID 110290144
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(2-fluorophenyl)butan-1-one
CID 110633948
N-[(3aS,6aR)-3-(3-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-4-phenylbutanamide
CID 40962695
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
6-(3-chlorophenyl)-2,2-dimethylhexan-3-one
CID 64505258

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCCc1cccc(Cl)c1)N1CCOC2CS(=O)(=O)CC21.
What is the InChIKey of 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?
The InChIKey is CGFKAHGPARGTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO4S/c17-13-5-1-3-12(9-13)4-2-6-16(19)18-7-8-22-15-11-23(20,21)10-14(15)18/h1,3,5,9,14-15H,2,4,6-8,10-11H2.
What are the key properties of 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?
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 has a molecular weight of 357.86 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 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 is sourced from PubChem (CID 110629070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).