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

C13H13Cl2NO4S — CID 110290081

IUPAC(2,4-dichlorophenyl)-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)methanone
SMILESO=C(c1ccc(Cl)cc1Cl)N1CCOC2CS(=O)(=O)CC21
InChIInChI=1S/C13H13Cl2NO4S/c14-8-1-2-9(10(15)5-8)13(17)16-3-4-20-12-7-21(18,19)6-11(12)16/h1-2,5,11-12H,3-4,6-7H2
InChIKeyCRNNWGRAKLIUAP-UHFFFAOYSA-N
MW350.22 g/mol
LogP1.63
Rot. Bonds1

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

(2,4-dichlorophenyl)-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)methanone (PubChem CID 110290081) has the molecular formula C13H13Cl2NO4S and a molecular weight of 350.22 g/mol. Its IUPAC name is (2,4-dichlorophenyl)-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)methanone.

Molecular Properties

Compound Name(2,4-dichlorophenyl)-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)methanone
PubChem CID110290081
Molecular FormulaC13H13Cl2NO4S
Molecular Weight350.22 g/mol
Exact Mass348.99
IUPAC Name(2,4-dichlorophenyl)-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)methanone
SMILESO=C(c1ccc(Cl)cc1Cl)N1CCOC2CS(=O)(=O)CC21
InChIInChI=1S/C13H13Cl2NO4S/c14-8-1-2-9(10(15)5-8)13(17)16-3-4-20-12-7-21(18,19)6-11(12)16/h1-2,5,11-12H,3-4,6-7H2
InChIKeyCRNNWGRAKLIUAP-UHFFFAOYSA-N
XLogP1.63
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.22
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-(2,5-dichlorophenoxy)-1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)ethanone
CID 110308290
(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
(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-(3-fluorophenyl)methanone
CID 110290024
3-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine-4-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 110629008
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
4-(4-chlorophenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide
CID 110290101
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,4-dichlorophenyl)methanone
CID 43594594
[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2R)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]methanone
CID 94103130
[(4aS,7aR)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-chloro-4-fluorophenyl)methanone
CID 133131741
N,N-diethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine-4-carboxamide
CID 110290084
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)-5-phenylpentan-1-one
CID 110308330

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl)-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)methanone?
The IUPAC name of (2,4-dichlorophenyl)-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)methanone (CID 110290081) is (2,4-dichlorophenyl)-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)methanone.
What is the SMILES notation for (2,4-dichlorophenyl)-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)methanone?
The canonical SMILES for (2,4-dichlorophenyl)-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)methanone is O=C(c1ccc(Cl)cc1Cl)N1CCOC2CS(=O)(=O)CC21.
What is the InChIKey of (2,4-dichlorophenyl)-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)methanone?
The InChIKey is CRNNWGRAKLIUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO4S/c14-8-1-2-9(10(15)5-8)13(17)16-3-4-20-12-7-21(18,19)6-11(12)16/h1-2,5,11-12H,3-4,6-7H2.
What are the key properties of (2,4-dichlorophenyl)-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)methanone?
(2,4-dichlorophenyl)-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)methanone has a molecular weight of 350.22 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl)-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)methanone is sourced from PubChem (CID 110290081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).