(3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carbaldehyde

C19H20N2O4S — CID 118079019

IUPAC(3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carbaldehyde
SMILESCC(=O)N1c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2N(C=O)C[C@@H]1C
InChIInChI=1S/C19H20N2O4S/c1-13-11-20(12-22)19-10-16(6-9-18(19)21(13)14(2)23)15-4-7-17(8-5-15)26(3,24)25/h4-10,12-13H,11H2,1-3H3/t13-/m0/s1
InChIKeyOSKGOICZTDUURK-ZDUSSCGKSA-N
MW372.45 g/mol
LogP2.47
Rot. Bonds3

About (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carbaldehyde

(3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carbaldehyde (PubChem CID 118079019) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carbaldehyde.

Molecular Properties

Compound Name(3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carbaldehyde
PubChem CID118079019
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name(3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carbaldehyde
SMILESCC(=O)N1c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2N(C=O)C[C@@H]1C
InChIInChI=1S/C19H20N2O4S/c1-13-11-20(12-22)19-10-16(6-9-18(19)21(13)14(2)23)15-4-7-17(8-5-15)26(3,24)25/h4-10,12-13H,11H2,1-3H3/t13-/m0/s1
InChIKeyOSKGOICZTDUURK-ZDUSSCGKSA-N
XLogP2.47
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123591534
1-[(2S)-4-(cyclopentanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118080045
1-[4-(cyclobutanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123759905
1-[2-methyl-4-(5-methylsulfonylfuran-2-carbonyl)-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123605641
butyl 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 123180331
(4-fluorophenyl) 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 123397485
1-[2-methyl-6-(4-methylsulfonylphenyl)-4-quinazolin-2-yl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118080201
1-[2-methyl-6-(4-methylsulfonylphenyl)-4-[5-(trifluoromethyl)furan-2-carbonyl]-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123588168
1-[(2S)-4-[5-(aminomethyl)furan-2-carbonyl]-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079402
1-[(2S)-4-(6-chloro-2,3-dihydro-1H-indole-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 144846780
1-[4-(6-chloro-2,3-dihydro-1H-indole-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123895201
1-[(2S)-4-(5-chloro-2,3-dihydro-1H-indole-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 139393830

Frequently Asked Questions

What is the IUPAC name of (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carbaldehyde?
The IUPAC name of (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carbaldehyde (CID 118079019) is (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carbaldehyde.
What is the SMILES notation for (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carbaldehyde?
The canonical SMILES for (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carbaldehyde is CC(=O)N1c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2N(C=O)C[C@@H]1C.
What is the InChIKey of (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carbaldehyde?
The InChIKey is OSKGOICZTDUURK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-13-11-20(12-22)19-10-16(6-9-18(19)21(13)14(2)23)15-4-7-17(8-5-15)26(3,24)25/h4-10,12-13H,11H2,1-3H3/t13-/m0/s1.
What are the key properties of (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carbaldehyde?
(3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carbaldehyde has a molecular weight of 372.45 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carbaldehyde is sourced from PubChem (CID 118079019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).