1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone

C23H22N2O5S — CID 118078985

IUPAC1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2N(C(=O)c2ccco2)C[C@@H]1C
InChIInChI=1S/C23H22N2O5S/c1-15-14-24(23(27)22-5-4-12-30-22)21-13-18(8-11-20(21)25(15)16(2)26)17-6-9-19(10-7-17)31(3,28)29/h4-13,15H,14H2,1-3H3/t15-/m0/s1
InChIKeyWVSGMQZUVMAABV-HNNXBMFYSA-N
MW438.51 g/mol
LogP3.75
Rot. Bonds3

About 1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone

1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone (PubChem CID 118078985) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is 1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
PubChem CID118078985
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Name1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2N(C(=O)c2ccco2)C[C@@H]1C
InChIInChI=1S/C23H22N2O5S/c1-15-14-24(23(27)22-5-4-12-30-22)21-13-18(8-11-20(21)25(15)16(2)26)17-6-9-19(10-7-17)31(3,28)29/h4-13,15H,14H2,1-3H3/t15-/m0/s1
InChIKeyWVSGMQZUVMAABV-HNNXBMFYSA-N
XLogP3.75
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone with MolForge

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Related Compounds

3-[(2s)-1-Acetyl-4-(Furan-2-Carbonyl)-2-Methyl-1,2,3,4-Tetrahydroquinoxalin-6-Yl]-N-Methylbenzamide
CID 118080305
2-(furan-2-carbonyl)-N-(4-sulfamoylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4844297
1-(3-Methoxyphenyl)-4-{5-[(4-methylbenzenesulfinyl)methyl]furan-2-carbonyl}piperazine
CID 22554723
1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]propan-1-one
CID 118079032
1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-phenyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079690
cyclopropyl-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]methanone
CID 118080085
methyl (2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 118317783
N-[4-(dimethylamino)benzyl]-N-(1,1-dioxidotetrahydro-3-thienyl)-2-furamide
CID 662362
1-(2,5-Dimethylphenyl)-4-(5-{[(4-methylphenyl)sulfonyl]methyl}-2-furoyl)piperazine
CID 3240980
1-(2,3-Dimethylphenyl)-4-(5-{[(2-methylphenyl)sulfonyl]methyl}-2-furoyl)piperazine
CID 3241476
2-Methyl-1-(3-methylphenyl)-4-(5-{[(2-methylphenyl)sulfonyl]methyl}-2-furoyl)piperazine
CID 3245546
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3562966

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone (CID 118078985) is 1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone is CC(=O)N1c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2N(C(=O)c2ccco2)C[C@@H]1C.
What is the InChIKey of 1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone?
The InChIKey is WVSGMQZUVMAABV-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-15-14-24(23(27)22-5-4-12-30-22)21-13-18(8-11-20(21)25(15)16(2)26)17-6-9-19(10-7-17)31(3,28)29/h4-13,15H,14H2,1-3H3/t15-/m0/s1.
What are the key properties of 1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone?
1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone has a molecular weight of 438.51 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 118078985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).