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

C26H24N4O3S — CID 118080201

IUPAC1-[2-methyl-6-(4-methylsulfonylphenyl)-4-quinazolin-2-yl-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2N(c2ncc3ccccc3n2)CC1C
InChIInChI=1S/C26H24N4O3S/c1-17-16-29(26-27-15-21-6-4-5-7-23(21)28-26)25-14-20(10-13-24(25)30(17)18(2)31)19-8-11-22(12-9-19)34(3,32)33/h4-15,17H,16H2,1-3H3
InChIKeyRLUNMGBDCOAPNU-UHFFFAOYSA-N
MW472.57 g/mol
LogP4.59
Rot. Bonds3

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

1-[2-methyl-6-(4-methylsulfonylphenyl)-4-quinazolin-2-yl-2,3-dihydroquinoxalin-1-yl]ethanone (PubChem CID 118080201) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is 1-[2-methyl-6-(4-methylsulfonylphenyl)-4-quinazolin-2-yl-2,3-dihydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-methyl-6-(4-methylsulfonylphenyl)-4-quinazolin-2-yl-2,3-dihydroquinoxalin-1-yl]ethanone
PubChem CID118080201
Molecular FormulaC26H24N4O3S
Molecular Weight472.57 g/mol
Exact Mass472.16
IUPAC Name1-[2-methyl-6-(4-methylsulfonylphenyl)-4-quinazolin-2-yl-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2N(c2ncc3ccccc3n2)CC1C
InChIInChI=1S/C26H24N4O3S/c1-17-16-29(26-27-15-21-6-4-5-7-23(21)28-26)25-14-20(10-13-24(25)30(17)18(2)31)19-8-11-22(12-9-19)34(3,32)33/h4-15,17H,16H2,1-3H3
InChIKeyRLUNMGBDCOAPNU-UHFFFAOYSA-N
XLogP4.59
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123591534
(3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carbaldehyde
CID 118079019
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-[(2S)-2-methyl-6-(4-methylsulfonylphenyl)-4-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079753
1-[2-methyl-4-(5-methylsulfonylfuran-2-carbonyl)-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123605641
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
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-(6-chloro-2,3-dihydro-1H-indole-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 144846780
(4-fluorophenyl) 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 123397485
butyl 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 123180331
1-[4-(cyclobutanecarbonyl)-2-methyl-6-(4-pyrazol-1-ylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123773116

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-6-(4-methylsulfonylphenyl)-4-quinazolin-2-yl-2,3-dihydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[2-methyl-6-(4-methylsulfonylphenyl)-4-quinazolin-2-yl-2,3-dihydroquinoxalin-1-yl]ethanone (CID 118080201) is 1-[2-methyl-6-(4-methylsulfonylphenyl)-4-quinazolin-2-yl-2,3-dihydroquinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[2-methyl-6-(4-methylsulfonylphenyl)-4-quinazolin-2-yl-2,3-dihydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[2-methyl-6-(4-methylsulfonylphenyl)-4-quinazolin-2-yl-2,3-dihydroquinoxalin-1-yl]ethanone is CC(=O)N1c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2N(c2ncc3ccccc3n2)CC1C.
What is the InChIKey of 1-[2-methyl-6-(4-methylsulfonylphenyl)-4-quinazolin-2-yl-2,3-dihydroquinoxalin-1-yl]ethanone?
The InChIKey is RLUNMGBDCOAPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3S/c1-17-16-29(26-27-15-21-6-4-5-7-23(21)28-26)25-14-20(10-13-24(25)30(17)18(2)31)19-8-11-22(12-9-19)34(3,32)33/h4-15,17H,16H2,1-3H3.
What are the key properties of 1-[2-methyl-6-(4-methylsulfonylphenyl)-4-quinazolin-2-yl-2,3-dihydroquinoxalin-1-yl]ethanone?
1-[2-methyl-6-(4-methylsulfonylphenyl)-4-quinazolin-2-yl-2,3-dihydroquinoxalin-1-yl]ethanone has a molecular weight of 472.57 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-6-(4-methylsulfonylphenyl)-4-quinazolin-2-yl-2,3-dihydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 118080201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).