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

C14H16BrNO5S — CID 110629009

IUPAC(5-bromo-2-methoxyphenyl)-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)methanone
SMILESCOc1ccc(Br)cc1C(=O)N1CCOC2CS(=O)(=O)CC21
InChIInChI=1S/C14H16BrNO5S/c1-20-12-3-2-9(15)6-10(12)14(17)16-4-5-21-13-8-22(18,19)7-11(13)16/h2-3,6,11,13H,4-5,7-8H2,1H3
InChIKeyKRNJTAOUSMTIPS-UHFFFAOYSA-N
MW390.26 g/mol
LogP1.10
Rot. Bonds2

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

(5-bromo-2-methoxyphenyl)-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)methanone (PubChem CID 110629009) has the molecular formula C14H16BrNO5S and a molecular weight of 390.26 g/mol. Its IUPAC name is (5-bromo-2-methoxyphenyl)-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)methanone.

Molecular Properties

Compound Name(5-bromo-2-methoxyphenyl)-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)methanone
PubChem CID110629009
Molecular FormulaC14H16BrNO5S
Molecular Weight390.26 g/mol
Exact Mass388.99
IUPAC Name(5-bromo-2-methoxyphenyl)-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)methanone
SMILESCOc1ccc(Br)cc1C(=O)N1CCOC2CS(=O)(=O)CC21
InChIInChI=1S/C14H16BrNO5S/c1-20-12-3-2-9(15)6-10(12)14(17)16-4-5-21-13-8-22(18,19)7-11(13)16/h2-3,6,11,13H,4-5,7-8H2,1H3
InChIKeyKRNJTAOUSMTIPS-UHFFFAOYSA-N
XLogP1.10
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.26
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5-bromo-2-methoxyphenyl)-(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

(2,4-dichlorophenyl)-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)methanone
CID 110290081
(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-(3-fluorophenyl)methanone
CID 110290024
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(5-bromo-2-iodophenyl)methanone
CID 113227342
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-bromo-4-methoxyphenyl)methanone
CID 61344966
(5-bromo-2-methoxyphenyl)-(oxan-2-yl)methanone
CID 55048137
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(4-bromo-2-fluorophenyl)methanone
CID 54979438
3-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine-4-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 110629008
4-(4-methoxy-3-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide
CID 110290114
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
N,N-diethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine-4-carboxamide
CID 110290084
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
(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

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methoxyphenyl)-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)methanone?
The IUPAC name of (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) is (5-bromo-2-methoxyphenyl)-(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 (5-bromo-2-methoxyphenyl)-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)methanone?
The canonical SMILES for (5-bromo-2-methoxyphenyl)-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)methanone is COc1ccc(Br)cc1C(=O)N1CCOC2CS(=O)(=O)CC21.
What is the InChIKey of (5-bromo-2-methoxyphenyl)-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)methanone?
The InChIKey is KRNJTAOUSMTIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO5S/c1-20-12-3-2-9(15)6-10(12)14(17)16-4-5-21-13-8-22(18,19)7-11(13)16/h2-3,6,11,13H,4-5,7-8H2,1H3.
What are the key properties of (5-bromo-2-methoxyphenyl)-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)methanone?
(5-bromo-2-methoxyphenyl)-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)methanone has a molecular weight of 390.26 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methoxyphenyl)-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)methanone is sourced from PubChem (CID 110629009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).