4-[2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one

C19H20N2O4S — CID 132762267

IUPAC4-[2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one
SMILESCOc1ccc(SC(C)C(=O)N2CC(=O)Nc3ccccc32)cc1OC
InChIInChI=1S/C19H20N2O4S/c1-12(26-13-8-9-16(24-2)17(10-13)25-3)19(23)21-11-18(22)20-14-6-4-5-7-15(14)21/h4-10,12H,11H2,1-3H3,(H,20,22)
InChIKeyKBDVGTNTEPUKLS-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.17
Rot. Bonds5

About 4-[2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one

4-[2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 132762267) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is 4-[2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one
PubChem CID132762267
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name4-[2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one
SMILESCOc1ccc(SC(C)C(=O)N2CC(=O)Nc3ccccc32)cc1OC
InChIInChI=1S/C19H20N2O4S/c1-12(26-13-8-9-16(24-2)17(10-13)25-3)19(23)21-11-18(22)20-14-6-4-5-7-15(14)21/h4-10,12H,11H2,1-3H3,(H,20,22)
InChIKeyKBDVGTNTEPUKLS-UHFFFAOYSA-N
XLogP3.17
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2S)-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 8800628
4-[(2S)-2-(2,6-dichlorophenyl)sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one
CID 8621573
4-[(2R)-2-(2,6-dichlorophenyl)sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one
CID 8621578
4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 17448087
4-[(2S)-2-(2-methylfuran-3-yl)sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one
CID 124615475
4-[(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 40917838
4-[(2S)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 8680555
4-(2-bromopropanoyl)-1,3-dihydroquinoxalin-2-one
CID 107902910
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
CID 94027306
4-[(2R)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 27414512
4-[(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one
CID 8828742
4-[(2R)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 9307993

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one (CID 132762267) is 4-[2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one is COc1ccc(SC(C)C(=O)N2CC(=O)Nc3ccccc32)cc1OC.
What is the InChIKey of 4-[2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is KBDVGTNTEPUKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-12(26-13-8-9-16(24-2)17(10-13)25-3)19(23)21-11-18(22)20-14-6-4-5-7-15(14)21/h4-10,12H,11H2,1-3H3,(H,20,22).
What are the key properties of 4-[2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one?
4-[2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 372.45 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 132762267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).