6-bromo-7-(5-bromothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one

C13H7Br2NO3S — CID 43463629

IUPAC6-bromo-7-(5-bromothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(C(=O)c3ccc(Br)s3)c(Br)cc2N1
InChIInChI=1S/C13H7Br2NO3S/c14-7-4-8-9(19-5-12(17)16-8)3-6(7)13(18)10-1-2-11(15)20-10/h1-4H,5H2,(H,16,17)
InChIKeyKUEAHAYXEUTKEL-UHFFFAOYSA-N
MW417.08 g/mol
LogP3.84
Rot. Bonds2

About 6-bromo-7-(5-bromothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one

6-bromo-7-(5-bromothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one (PubChem CID 43463629) has the molecular formula C13H7Br2NO3S and a molecular weight of 417.08 g/mol. Its IUPAC name is 6-bromo-7-(5-bromothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-bromo-7-(5-bromothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one
PubChem CID43463629
Molecular FormulaC13H7Br2NO3S
Molecular Weight417.08 g/mol
Exact Mass414.85
IUPAC Name6-bromo-7-(5-bromothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(C(=O)c3ccc(Br)s3)c(Br)cc2N1
InChIInChI=1S/C13H7Br2NO3S/c14-7-4-8-9(19-5-12(17)16-8)3-6(7)13(18)10-1-2-11(15)20-10/h1-4H,5H2,(H,16,17)
InChIKeyKUEAHAYXEUTKEL-UHFFFAOYSA-N
XLogP3.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.08
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-7-(5-chlorothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one
CID 62276102
6-bromo-7-(4,5-dibromothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one
CID 80534145
6-bromo-7-(2,5-dichlorothiophene-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 107959929
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-bromothiophen-2-yl)methanone
CID 43463570
7-acetyl-6-bromo-4H-1,4-benzoxazin-3-one
CID 43152987
6-bromo-7-(2,2-dimethylpropanoyl)-4H-1,4-benzoxazin-3-one
CID 43340794
7-(5-bromo-4-methylthiophene-2-carbonyl)-6-chloro-4H-1,4-benzoxazin-3-one
CID 79976801
6-bromo-7-sulfanyl-4H-1,4-benzoxazin-3-one
CID 43152991
6-(2,4-dibromobenzoyl)-4H-1,4-benzoxazin-3-one
CID 107949715
6-bromo-3-oxo-N-(5-oxopyrrolidin-3-yl)-4H-1,4-benzoxazine-7-carboxamide
CID 138042997
6-(5-bromothiophene-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 114021023
6-bromo-7-(2,3-dicyclopropylazetidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 128646346

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-(5-bromothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-bromo-7-(5-bromothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one (CID 43463629) is 6-bromo-7-(5-bromothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-bromo-7-(5-bromothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-bromo-7-(5-bromothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one is O=C1COc2cc(C(=O)c3ccc(Br)s3)c(Br)cc2N1.
What is the InChIKey of 6-bromo-7-(5-bromothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is KUEAHAYXEUTKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Br2NO3S/c14-7-4-8-9(19-5-12(17)16-8)3-6(7)13(18)10-1-2-11(15)20-10/h1-4H,5H2,(H,16,17).
What are the key properties of 6-bromo-7-(5-bromothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one?
6-bromo-7-(5-bromothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 417.08 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-(5-bromothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 43463629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).