4-[2-(2-bromophenyl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one

C16H13BrN2O2S — CID 27087539

IUPAC4-[2-(2-bromophenyl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)CSc2ccccc2Br)c2ccccc2N1
InChIInChI=1S/C16H13BrN2O2S/c17-11-5-1-4-8-14(11)22-10-16(21)19-9-15(20)18-12-6-2-3-7-13(12)19/h1-8H,9-10H2,(H,18,20)
InChIKeyXSQHSBIDHQBAFT-UHFFFAOYSA-N
MW377.26 g/mol
LogP3.53
Rot. Bonds3

About 4-[2-(2-bromophenyl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one

4-[2-(2-bromophenyl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 27087539) has the molecular formula C16H13BrN2O2S and a molecular weight of 377.26 g/mol. Its IUPAC name is 4-[2-(2-bromophenyl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[2-(2-bromophenyl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
PubChem CID27087539
Molecular FormulaC16H13BrN2O2S
Molecular Weight377.26 g/mol
Exact Mass375.99
IUPAC Name4-[2-(2-bromophenyl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)CSc2ccccc2Br)c2ccccc2N1
InChIInChI=1S/C16H13BrN2O2S/c17-11-5-1-4-8-14(11)22-10-16(21)19-9-15(20)18-12-6-2-3-7-13(12)19/h1-8H,9-10H2,(H,18,20)
InChIKeyXSQHSBIDHQBAFT-UHFFFAOYSA-N
XLogP3.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
CID 55350333
4-[2-(4-nitrophenyl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
CID 26860702
4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 2394470
4-(2-nitrosoacetyl)-1,3-dihydroquinoxalin-2-one
CID 54465544
4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 2707110
4-(4-phenylsulfanylbutanoyl)-1,3-dihydroquinoxalin-2-one
CID 16863999
4-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 9390348
4-[(2S)-2-bromo-3-methylbutanoyl]-1,3-dihydroquinoxalin-2-one
CID 28822186
2-[3-oxo-3-(3-oxo-2,4-dihydroquinoxalin-1-yl)propyl]sulfanylacetamide
CID 60734018
4-[(E)-3-(2-bromophenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one
CID 51166272
4-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
CID 42553533
4-(2-bromopropanoyl)-1,3-dihydroquinoxalin-2-one
CID 107902910

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-bromophenyl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[2-(2-bromophenyl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one (CID 27087539) is 4-[2-(2-bromophenyl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[2-(2-bromophenyl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[2-(2-bromophenyl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one is O=C1CN(C(=O)CSc2ccccc2Br)c2ccccc2N1.
What is the InChIKey of 4-[2-(2-bromophenyl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is XSQHSBIDHQBAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O2S/c17-11-5-1-4-8-14(11)22-10-16(21)19-9-15(20)18-12-6-2-3-7-13(12)19/h1-8H,9-10H2,(H,18,20).
What are the key properties of 4-[2-(2-bromophenyl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one?
4-[2-(2-bromophenyl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 377.26 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-bromophenyl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 27087539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).