2-(4-bromophenyl)-5,6-dimethylthieno[2,3-d][1,3]oxazin-4-one

C14H10BrNO2S — CID 799277

IUPAC2-(4-bromophenyl)-5,6-dimethylthieno[2,3-d][1,3]oxazin-4-one
SMILESCc1sc2nc(-c3ccc(Br)cc3)oc(=O)c2c1C
InChIInChI=1S/C14H10BrNO2S/c1-7-8(2)19-13-11(7)14(17)18-12(16-13)9-3-5-10(15)6-4-9/h3-6H,1-2H3
InChIKeyDSTBWTBWHVNMMR-UHFFFAOYSA-N
MW336.21 g/mol
LogP4.30
Rot. Bonds1

About 2-(4-bromophenyl)-5,6-dimethylthieno[2,3-d][1,3]oxazin-4-one

2-(4-bromophenyl)-5,6-dimethylthieno[2,3-d][1,3]oxazin-4-one (PubChem CID 799277) has the molecular formula C14H10BrNO2S and a molecular weight of 336.21 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5,6-dimethylthieno[2,3-d][1,3]oxazin-4-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-5,6-dimethylthieno[2,3-d][1,3]oxazin-4-one
PubChem CID799277
Molecular FormulaC14H10BrNO2S
Molecular Weight336.21 g/mol
Exact Mass334.96
IUPAC Name2-(4-bromophenyl)-5,6-dimethylthieno[2,3-d][1,3]oxazin-4-one
SMILESCc1sc2nc(-c3ccc(Br)cc3)oc(=O)c2c1C
InChIInChI=1S/C14H10BrNO2S/c1-7-8(2)19-13-11(7)14(17)18-12(16-13)9-3-5-10(15)6-4-9/h3-6H,1-2H3
InChIKeyDSTBWTBWHVNMMR-UHFFFAOYSA-N
XLogP4.30
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5,6-dimethylthieno[2,3-d][1,3]oxazin-4-one?
The IUPAC name of 2-(4-bromophenyl)-5,6-dimethylthieno[2,3-d][1,3]oxazin-4-one (CID 799277) is 2-(4-bromophenyl)-5,6-dimethylthieno[2,3-d][1,3]oxazin-4-one.
What is the SMILES notation for 2-(4-bromophenyl)-5,6-dimethylthieno[2,3-d][1,3]oxazin-4-one?
The canonical SMILES for 2-(4-bromophenyl)-5,6-dimethylthieno[2,3-d][1,3]oxazin-4-one is Cc1sc2nc(-c3ccc(Br)cc3)oc(=O)c2c1C.
What is the InChIKey of 2-(4-bromophenyl)-5,6-dimethylthieno[2,3-d][1,3]oxazin-4-one?
The InChIKey is DSTBWTBWHVNMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO2S/c1-7-8(2)19-13-11(7)14(17)18-12(16-13)9-3-5-10(15)6-4-9/h3-6H,1-2H3.
What are the key properties of 2-(4-bromophenyl)-5,6-dimethylthieno[2,3-d][1,3]oxazin-4-one?
2-(4-bromophenyl)-5,6-dimethylthieno[2,3-d][1,3]oxazin-4-one has a molecular weight of 336.21 g/mol, XLogP of 4.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5,6-dimethylthieno[2,3-d][1,3]oxazin-4-one is sourced from PubChem (CID 799277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).