4-[2-(3-methylphenyl)sulfanylpropanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one

C19H17F3N2O2S — CID 60594286

IUPAC4-[2-(3-methylphenyl)sulfanylpropanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
SMILESCc1cccc(SC(C)C(=O)N2CC(=O)Nc3cc(C(F)(F)F)ccc32)c1
InChIInChI=1S/C19H17F3N2O2S/c1-11-4-3-5-14(8-11)27-12(2)18(26)24-10-17(25)23-15-9-13(19(20,21)22)6-7-16(15)24/h3-9,12H,10H2,1-2H3,(H,23,25)
InChIKeyLJLOAPYQSAAWSN-UHFFFAOYSA-N
MW394.42 g/mol
LogP4.48
Rot. Bonds3

About 4-[2-(3-methylphenyl)sulfanylpropanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one

4-[2-(3-methylphenyl)sulfanylpropanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one (PubChem CID 60594286) has the molecular formula C19H17F3N2O2S and a molecular weight of 394.42 g/mol. Its IUPAC name is 4-[2-(3-methylphenyl)sulfanylpropanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[2-(3-methylphenyl)sulfanylpropanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
PubChem CID60594286
Molecular FormulaC19H17F3N2O2S
Molecular Weight394.42 g/mol
Exact Mass394.10
IUPAC Name4-[2-(3-methylphenyl)sulfanylpropanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
SMILESCc1cccc(SC(C)C(=O)N2CC(=O)Nc3cc(C(F)(F)F)ccc32)c1
InChIInChI=1S/C19H17F3N2O2S/c1-11-4-3-5-14(8-11)27-12(2)18(26)24-10-17(25)23-15-9-13(19(20,21)22)6-7-16(15)24/h3-9,12H,10H2,1-2H3,(H,23,25)
InChIKeyLJLOAPYQSAAWSN-UHFFFAOYSA-N
XLogP4.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(1,3-thiazol-2-ylsulfanyl)propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
CID 51124557
4-[2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
CID 43034780
4-(2-piperidin-1-ylpropanoyl)-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
CID 51224456
6-methyl-2-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 46625279
3-[methyl-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]amino]propanoic acid
CID 119911883
4-[(2S)-2-(4-hydroxypiperidin-1-yl)propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
CID 39983125
4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
CID 46561433
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3,5-difluorobenzoate
CID 55420603
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3,4-dimethoxybenzoate
CID 55417682
4-[2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one
CID 132762267
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3-nitrobenzoate
CID 46619919
4-[2-[ethyl(thiophen-2-ylmethyl)amino]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
CID 112796945

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methylphenyl)sulfanylpropanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[2-(3-methylphenyl)sulfanylpropanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one (CID 60594286) is 4-[2-(3-methylphenyl)sulfanylpropanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[2-(3-methylphenyl)sulfanylpropanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[2-(3-methylphenyl)sulfanylpropanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one is Cc1cccc(SC(C)C(=O)N2CC(=O)Nc3cc(C(F)(F)F)ccc32)c1.
What is the InChIKey of 4-[2-(3-methylphenyl)sulfanylpropanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one?
The InChIKey is LJLOAPYQSAAWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O2S/c1-11-4-3-5-14(8-11)27-12(2)18(26)24-10-17(25)23-15-9-13(19(20,21)22)6-7-16(15)24/h3-9,12H,10H2,1-2H3,(H,23,25).
What are the key properties of 4-[2-(3-methylphenyl)sulfanylpropanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one?
4-[2-(3-methylphenyl)sulfanylpropanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one has a molecular weight of 394.42 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methylphenyl)sulfanylpropanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 60594286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).