4-(4-bromo-2-sulfanylbenzoyl)-1,3-dihydroquinoxalin-2-one

C15H11BrN2O2S — CID 107021932

IUPAC4-(4-bromo-2-sulfanylbenzoyl)-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)c2ccc(Br)cc2S)c2ccccc2N1
InChIInChI=1S/C15H11BrN2O2S/c16-9-5-6-10(13(21)7-9)15(20)18-8-14(19)17-11-3-1-2-4-12(11)18/h1-7,21H,8H2,(H,17,19)
InChIKeyRIKWXEFZIVGHPL-UHFFFAOYSA-N
MW363.24 g/mol
LogP3.34
Rot. Bonds1

About 4-(4-bromo-2-sulfanylbenzoyl)-1,3-dihydroquinoxalin-2-one

4-(4-bromo-2-sulfanylbenzoyl)-1,3-dihydroquinoxalin-2-one (PubChem CID 107021932) has the molecular formula C15H11BrN2O2S and a molecular weight of 363.24 g/mol. Its IUPAC name is 4-(4-bromo-2-sulfanylbenzoyl)-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-(4-bromo-2-sulfanylbenzoyl)-1,3-dihydroquinoxalin-2-one
PubChem CID107021932
Molecular FormulaC15H11BrN2O2S
Molecular Weight363.24 g/mol
Exact Mass361.97
IUPAC Name4-(4-bromo-2-sulfanylbenzoyl)-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)c2ccc(Br)cc2S)c2ccccc2N1
InChIInChI=1S/C15H11BrN2O2S/c16-9-5-6-10(13(21)7-9)15(20)18-8-14(19)17-11-3-1-2-4-12(11)18/h1-7,21H,8H2,(H,17,19)
InChIKeyRIKWXEFZIVGHPL-UHFFFAOYSA-N
XLogP3.34
TPSA49.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(4-bromo-2-chlorobenzoyl)-1,3-dihydroquinoxalin-2-one
CID 61059136
4-(2-bromo-5-fluorobenzoyl)-1,3-dihydroquinoxalin-2-one
CID 28822405
4-(2,5-dihydroxybenzoyl)-1,3-dihydroquinoxalin-2-one
CID 107722296
4-(4-fluoro-2-methylbenzoyl)-1,3-dihydroquinoxalin-2-one
CID 115745127
4-(2-fluoro-4-methylbenzoyl)-1,3-dihydroquinoxalin-2-one
CID 79764947
4-(4-bromo-3-chlorobenzoyl)-1,3-dihydroquinoxalin-2-one
CID 80948248
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-amino-5-bromobenzoate
CID 7149179
4-(2-acetyl-5-bromophenyl)-1,3-dihydroquinoxalin-2-one
CID 82953630
(4-bromo-2-sulfanylphenyl)-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone
CID 107030064
4-(2,3-difluorobenzoyl)-1,3-dihydroquinoxalin-2-one
CID 60620753
4-(2-fluoro-4-methoxybenzoyl)-1,3-dihydroquinoxalin-2-one
CID 24568356
N-[2-(6-bromo-3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]-N-methylmethanesulfinamide;ethane
CID 176938228

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-sulfanylbenzoyl)-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-(4-bromo-2-sulfanylbenzoyl)-1,3-dihydroquinoxalin-2-one (CID 107021932) is 4-(4-bromo-2-sulfanylbenzoyl)-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-(4-bromo-2-sulfanylbenzoyl)-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-(4-bromo-2-sulfanylbenzoyl)-1,3-dihydroquinoxalin-2-one is O=C1CN(C(=O)c2ccc(Br)cc2S)c2ccccc2N1.
What is the InChIKey of 4-(4-bromo-2-sulfanylbenzoyl)-1,3-dihydroquinoxalin-2-one?
The InChIKey is RIKWXEFZIVGHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O2S/c16-9-5-6-10(13(21)7-9)15(20)18-8-14(19)17-11-3-1-2-4-12(11)18/h1-7,21H,8H2,(H,17,19).
What are the key properties of 4-(4-bromo-2-sulfanylbenzoyl)-1,3-dihydroquinoxalin-2-one?
4-(4-bromo-2-sulfanylbenzoyl)-1,3-dihydroquinoxalin-2-one has a molecular weight of 363.24 g/mol, XLogP of 3.34, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-sulfanylbenzoyl)-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 107021932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).