4-[2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one

C24H28N2O4S — CID 42919102

IUPAC4-[2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
SMILESCCOc1ccc(C(C)=O)cc1CSC(C)C(=O)N1c2ccccc2NC(=O)C1(C)C
InChIInChI=1S/C24H28N2O4S/c1-6-30-21-12-11-17(15(2)27)13-18(21)14-31-16(3)22(28)26-20-10-8-7-9-19(20)25-23(29)24(26,4)5/h7-13,16H,6,14H2,1-5H3,(H,25,29)
InChIKeyGQOMPBCLFAFKJD-UHFFFAOYSA-N
MW440.57 g/mol
LogP4.67
Rot. Bonds7

About 4-[2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one

4-[2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one (PubChem CID 42919102) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is 4-[2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one.

Molecular Properties

Compound Name4-[2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
PubChem CID42919102
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Name4-[2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
SMILESCCOc1ccc(C(C)=O)cc1CSC(C)C(=O)N1c2ccccc2NC(=O)C1(C)C
InChIInChI=1S/C24H28N2O4S/c1-6-30-21-12-11-17(15(2)27)13-18(21)14-31-16(3)22(28)26-20-10-8-7-9-19(20)25-23(29)24(26,4)5/h7-13,16H,6,14H2,1-5H3,(H,25,29)
InChIKeyGQOMPBCLFAFKJD-UHFFFAOYSA-N
XLogP4.67
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one with MolForge

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Related Compounds

4-[2-(2-hydroxyethylsulfanyl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 167787193
1-[4-ethoxy-3-(3-hydroxybutan-2-ylsulfanylmethyl)phenyl]ethanone
CID 103705798
4-[2-(2-ethoxyphenoxy)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 7840966
[(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 8938079
2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]acetic acid
CID 43237581
3,3-dimethyl-4-[2-(2-methylphenyl)sulfanylpropanoyl]-1H-quinoxalin-2-one
CID 60561671
1-[3-[(2-chlorophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 60624649
[(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-(2-propan-2-ylphenoxy)acetate
CID 8938662
4-[2-[(3-chloro-2-pyridinyl)sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 24601973
3,3-dimethyl-4-[(2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-1H-quinoxalin-2-one
CID 8890367
1-[3-[(3-aminophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 79126861
4-[(2S)-2-(1-benzylimidazol-2-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 9292330

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The IUPAC name of 4-[2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one (CID 42919102) is 4-[2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one.
What is the SMILES notation for 4-[2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The canonical SMILES for 4-[2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one is CCOc1ccc(C(C)=O)cc1CSC(C)C(=O)N1c2ccccc2NC(=O)C1(C)C.
What is the InChIKey of 4-[2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The InChIKey is GQOMPBCLFAFKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-6-30-21-12-11-17(15(2)27)13-18(21)14-31-16(3)22(28)26-20-10-8-7-9-19(20)25-23(29)24(26,4)5/h7-13,16H,6,14H2,1-5H3,(H,25,29).
What are the key properties of 4-[2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
4-[2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one has a molecular weight of 440.57 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one is sourced from PubChem (CID 42919102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).