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

C24H24N2O5S — CID 118079032

IUPAC1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]propan-1-one
SMILESCCC(=O)N1c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2N(C(=O)c2ccco2)C[C@@H]1C
InChIInChI=1S/C24H24N2O5S/c1-4-23(27)26-16(2)15-25(24(28)22-6-5-13-31-22)21-14-18(9-12-20(21)26)17-7-10-19(11-8-17)32(3,29)30/h5-14,16H,4,15H2,1-3H3/t16-/m0/s1
InChIKeyQKPQTHQXGQUXRX-INIZCTEOSA-N
MW452.53 g/mol
LogP4.14
Rot. Bonds4

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

1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]propan-1-one (PubChem CID 118079032) has the molecular formula C24H24N2O5S and a molecular weight of 452.53 g/mol. Its IUPAC name is 1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]propan-1-one
PubChem CID118079032
Molecular FormulaC24H24N2O5S
Molecular Weight452.53 g/mol
Exact Mass452.14
IUPAC Name1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]propan-1-one
SMILESCCC(=O)N1c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2N(C(=O)c2ccco2)C[C@@H]1C
InChIInChI=1S/C24H24N2O5S/c1-4-23(27)26-16(2)15-25(24(28)22-6-5-13-31-22)21-14-18(9-12-20(21)26)17-7-10-19(11-8-17)32(3,29)30/h5-14,16H,4,15H2,1-3H3/t16-/m0/s1
InChIKeyQKPQTHQXGQUXRX-INIZCTEOSA-N
XLogP4.14
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.14
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]propan-1-one 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]ethanone
CID 118078985
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]propan-1-one?
The IUPAC name of 1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]propan-1-one (CID 118079032) is 1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]propan-1-one?
The canonical SMILES for 1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]propan-1-one is CCC(=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]propan-1-one?
The InChIKey is QKPQTHQXGQUXRX-INIZCTEOSA-N. The full InChI is InChI=1S/C24H24N2O5S/c1-4-23(27)26-16(2)15-25(24(28)22-6-5-13-31-22)21-14-18(9-12-20(21)26)17-7-10-19(11-8-17)32(3,29)30/h5-14,16H,4,15H2,1-3H3/t16-/m0/s1.
What are the key properties of 1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]propan-1-one?
1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]propan-1-one has a molecular weight of 452.53 g/mol, XLogP of 4.14, 4 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]propan-1-one is sourced from PubChem (CID 118079032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).