4-(4,5-dibromothiophene-2-carbonyl)-1,3-dihydroquinoxalin-2-one

C13H8Br2N2O2S — CID 2100759

IUPAC4-(4,5-dibromothiophene-2-carbonyl)-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)c2cc(Br)c(Br)s2)c2ccccc2N1
InChIInChI=1S/C13H8Br2N2O2S/c14-7-5-10(20-12(7)15)13(19)17-6-11(18)16-8-3-1-2-4-9(8)17/h1-5H,6H2,(H,16,18)
InChIKeyPJOXBEZJKYAFOR-UHFFFAOYSA-N
MW416.09 g/mol
LogP3.87
Rot. Bonds1

About 4-(4,5-dibromothiophene-2-carbonyl)-1,3-dihydroquinoxalin-2-one

4-(4,5-dibromothiophene-2-carbonyl)-1,3-dihydroquinoxalin-2-one (PubChem CID 2100759) has the molecular formula C13H8Br2N2O2S and a molecular weight of 416.09 g/mol. Its IUPAC name is 4-(4,5-dibromothiophene-2-carbonyl)-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-(4,5-dibromothiophene-2-carbonyl)-1,3-dihydroquinoxalin-2-one
PubChem CID2100759
Molecular FormulaC13H8Br2N2O2S
Molecular Weight416.09 g/mol
Exact Mass413.87
IUPAC Name4-(4,5-dibromothiophene-2-carbonyl)-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)c2cc(Br)c(Br)s2)c2ccccc2N1
InChIInChI=1S/C13H8Br2N2O2S/c14-7-5-10(20-12(7)15)13(19)17-6-11(18)16-8-3-1-2-4-9(8)17/h1-5H,6H2,(H,16,18)
InChIKeyPJOXBEZJKYAFOR-UHFFFAOYSA-N
XLogP3.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.09
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(4,5-dibromothiophene-2-carbonyl)-1,3-dihydroquinoxalin-2-one with MolForge

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Related Compounds

Thiophene-2-carboxylic acid (7-bromo-2,3-dioxo-1,2,3,4-tetrahydro-quinoxalin-5-ylmethyl)-amide
CID 44363679
Thiophene-3-carboxylic acid (7-bromo-2,3-dioxo-1,2,3,4-tetrahydro-quinoxalin-5-ylmethyl)-amide
CID 44363985
N-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-5-methylthiophene-2-carboxamide
CID 44363995
4-(3-Methylthiophene-2-carbonyl)-1,3-dihydroquinoxalin-2-one
CID 2100758
4-(Thiophene-2-carbonyl)-1,3-dihydroquinoxalin-2-one
CID 2142327
4,5-dibromo-N-(2-morpholin-4-ylphenyl)thiophene-2-carboxamide
CID 2563684
N'-(4-bromophenyl)-N-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]oxamide
CID 2931346
N-[2-[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 25163761
N-[2-(4-acetylpiperazin-1-yl)phenyl]thiophene-2-carboxamide
CID 2993527
N-(2-piperidin-1-ylphenyl)thiophene-2-carboxamide
CID 890979
N-[2-(4-propionyl-1-piperazinyl)phenyl]-2-thiophenecarboxamide
CID 894953
N-[2-(2-bromoanilino)-2-oxoethyl]-N,3-dimethylthiophene-2-carboxamide
CID 25163131

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dibromothiophene-2-carbonyl)-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-(4,5-dibromothiophene-2-carbonyl)-1,3-dihydroquinoxalin-2-one (CID 2100759) is 4-(4,5-dibromothiophene-2-carbonyl)-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-(4,5-dibromothiophene-2-carbonyl)-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-(4,5-dibromothiophene-2-carbonyl)-1,3-dihydroquinoxalin-2-one is O=C1CN(C(=O)c2cc(Br)c(Br)s2)c2ccccc2N1.
What is the InChIKey of 4-(4,5-dibromothiophene-2-carbonyl)-1,3-dihydroquinoxalin-2-one?
The InChIKey is PJOXBEZJKYAFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2N2O2S/c14-7-5-10(20-12(7)15)13(19)17-6-11(18)16-8-3-1-2-4-9(8)17/h1-5H,6H2,(H,16,18).
What are the key properties of 4-(4,5-dibromothiophene-2-carbonyl)-1,3-dihydroquinoxalin-2-one?
4-(4,5-dibromothiophene-2-carbonyl)-1,3-dihydroquinoxalin-2-one has a molecular weight of 416.09 g/mol, XLogP of 3.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dibromothiophene-2-carbonyl)-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 2100759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).