4-[2-(4-sulfanylphenyl)acetyl]-1,3-dihydroquinoxalin-2-one

C16H14N2O2S — CID 107021927

IUPAC4-[2-(4-sulfanylphenyl)acetyl]-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)Cc2ccc(S)cc2)c2ccccc2N1
InChIInChI=1S/C16H14N2O2S/c19-15-10-18(14-4-2-1-3-13(14)17-15)16(20)9-11-5-7-12(21)8-6-11/h1-8,21H,9-10H2,(H,17,19)
InChIKeyZIJPLRSSKSIGHW-UHFFFAOYSA-N
MW298.37 g/mol
LogP2.50
Rot. Bonds2

About 4-[2-(4-sulfanylphenyl)acetyl]-1,3-dihydroquinoxalin-2-one

4-[2-(4-sulfanylphenyl)acetyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 107021927) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 4-[2-(4-sulfanylphenyl)acetyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[2-(4-sulfanylphenyl)acetyl]-1,3-dihydroquinoxalin-2-one
PubChem CID107021927
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name4-[2-(4-sulfanylphenyl)acetyl]-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)Cc2ccc(S)cc2)c2ccccc2N1
InChIInChI=1S/C16H14N2O2S/c19-15-10-18(14-4-2-1-3-13(14)17-15)16(20)9-11-5-7-12(21)8-6-11/h1-8,21H,9-10H2,(H,17,19)
InChIKeyZIJPLRSSKSIGHW-UHFFFAOYSA-N
XLogP2.50
TPSA49.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.50
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-[2-(4-methylphenyl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 16864023
4-(2-naphthalen-2-ylacetyl)-1,3-dihydroquinoxalin-2-one
CID 16864035
4-[2-(3-hydroxyphenyl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 61399698
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-(4-fluorophenyl)acetate
CID 7758909
4-[2-(3-fluoro-4-methoxyphenyl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 17462364
4-(2-nitrosoacetyl)-1,3-dihydroquinoxalin-2-one
CID 54465544
4-[3-(4-methylphenyl)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 41453577
4-[3-(4-chlorophenyl)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 51280680
4-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 9390348
4-[3-(4-propan-2-ylphenyl)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 41453973
4-(4-ethylpiperidine-4-carbonyl)-1,3-dihydroquinoxalin-2-one
CID 63127785
4-(6-aminohexanoyl)-1,3-dihydroquinoxalin-2-one
CID 28822275

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-sulfanylphenyl)acetyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[2-(4-sulfanylphenyl)acetyl]-1,3-dihydroquinoxalin-2-one (CID 107021927) is 4-[2-(4-sulfanylphenyl)acetyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[2-(4-sulfanylphenyl)acetyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[2-(4-sulfanylphenyl)acetyl]-1,3-dihydroquinoxalin-2-one is O=C1CN(C(=O)Cc2ccc(S)cc2)c2ccccc2N1.
What is the InChIKey of 4-[2-(4-sulfanylphenyl)acetyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is ZIJPLRSSKSIGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c19-15-10-18(14-4-2-1-3-13(14)17-15)16(20)9-11-5-7-12(21)8-6-11/h1-8,21H,9-10H2,(H,17,19).
What are the key properties of 4-[2-(4-sulfanylphenyl)acetyl]-1,3-dihydroquinoxalin-2-one?
4-[2-(4-sulfanylphenyl)acetyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 298.37 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-sulfanylphenyl)acetyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 107021927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).