4-(4-phenylsulfanylbutanoyl)-1,3-dihydroquinoxalin-2-one

C18H18N2O2S — CID 16863999

IUPAC4-(4-phenylsulfanylbutanoyl)-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)CCCSc2ccccc2)c2ccccc2N1
InChIInChI=1S/C18H18N2O2S/c21-17-13-20(16-10-5-4-9-15(16)19-17)18(22)11-6-12-23-14-7-2-1-3-8-14/h1-5,7-10H,6,11-13H2,(H,19,21)
InChIKeyLIDIAUCLGBXMRR-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.54
Rot. Bonds5

About 4-(4-phenylsulfanylbutanoyl)-1,3-dihydroquinoxalin-2-one

4-(4-phenylsulfanylbutanoyl)-1,3-dihydroquinoxalin-2-one (PubChem CID 16863999) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 4-(4-phenylsulfanylbutanoyl)-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-(4-phenylsulfanylbutanoyl)-1,3-dihydroquinoxalin-2-one
PubChem CID16863999
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name4-(4-phenylsulfanylbutanoyl)-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)CCCSc2ccccc2)c2ccccc2N1
InChIInChI=1S/C18H18N2O2S/c21-17-13-20(16-10-5-4-9-15(16)19-17)18(22)11-6-12-23-14-7-2-1-3-8-14/h1-5,7-10H,6,11-13H2,(H,19,21)
InChIKeyLIDIAUCLGBXMRR-UHFFFAOYSA-N
XLogP3.54
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-methoxyphenyl)sulfanylbutanoyl]-1,3-dihydroquinoxalin-2-one
CID 16864002
4-(6-aminohexanoyl)-1,3-dihydroquinoxalin-2-one
CID 28822275
2-[3-oxo-3-(3-oxo-2,4-dihydroquinoxalin-1-yl)propyl]sulfanylacetamide
CID 60734018
ethane;4-(3-phenylmethoxypropanoyl)-1,3-dihydroquinoxalin-2-one
CID 163261620
4-[2-(4-nitrophenyl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
CID 26860702
2-hydroxy-N-[3-oxo-3-(3-oxo-2,4-dihydroquinoxalin-1-yl)propyl]acetamide
CID 163261629
4-(2-nitrosoacetyl)-1,3-dihydroquinoxalin-2-one
CID 54465544
4-[3-(4-chlorophenyl)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 51280680
4-[2-(2-bromophenyl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
CID 27087539
4-[3-(4-methylphenyl)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 41453577
4-(3-cyclohexylpropanoyl)-1,3-dihydroquinoxalin-2-one
CID 26860756
4-[3-(4-propan-2-ylphenyl)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 41453973

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenylsulfanylbutanoyl)-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-(4-phenylsulfanylbutanoyl)-1,3-dihydroquinoxalin-2-one (CID 16863999) is 4-(4-phenylsulfanylbutanoyl)-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-(4-phenylsulfanylbutanoyl)-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-(4-phenylsulfanylbutanoyl)-1,3-dihydroquinoxalin-2-one is O=C1CN(C(=O)CCCSc2ccccc2)c2ccccc2N1.
What is the InChIKey of 4-(4-phenylsulfanylbutanoyl)-1,3-dihydroquinoxalin-2-one?
The InChIKey is LIDIAUCLGBXMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c21-17-13-20(16-10-5-4-9-15(16)19-17)18(22)11-6-12-23-14-7-2-1-3-8-14/h1-5,7-10H,6,11-13H2,(H,19,21).
What are the key properties of 4-(4-phenylsulfanylbutanoyl)-1,3-dihydroquinoxalin-2-one?
4-(4-phenylsulfanylbutanoyl)-1,3-dihydroquinoxalin-2-one has a molecular weight of 326.42 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenylsulfanylbutanoyl)-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 16863999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).