3-(3,4-dimethylphenyl)-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinazolin-4-one

C26H22N4O3S — CID 2558311

IUPAC3-(3,4-dimethylphenyl)-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinazolin-4-one
SMILESCc1ccc(-n2c(SCC(=O)N3CC(=O)Nc4ccccc43)nc3ccccc3c2=O)cc1C
InChIInChI=1S/C26H22N4O3S/c1-16-11-12-18(13-17(16)2)30-25(33)19-7-3-4-8-20(19)28-26(30)34-15-24(32)29-14-23(31)27-21-9-5-6-10-22(21)29/h3-13H,14-15H2,1-2H3,(H,27,31)
InChIKeyBSCMAICWSCGQCK-UHFFFAOYSA-N
MW470.55 g/mol
LogP4.08
Rot. Bonds4

About 3-(3,4-dimethylphenyl)-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinazolin-4-one

3-(3,4-dimethylphenyl)-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinazolin-4-one (PubChem CID 2558311) has the molecular formula C26H22N4O3S and a molecular weight of 470.55 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinazolin-4-one
PubChem CID2558311
Molecular FormulaC26H22N4O3S
Molecular Weight470.55 g/mol
Exact Mass470.14
IUPAC Name3-(3,4-dimethylphenyl)-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinazolin-4-one
SMILESCc1ccc(-n2c(SCC(=O)N3CC(=O)Nc4ccccc43)nc3ccccc3c2=O)cc1C
InChIInChI=1S/C26H22N4O3S/c1-16-11-12-18(13-17(16)2)30-25(33)19-7-3-4-8-20(19)28-26(30)34-15-24(32)29-14-23(31)27-21-9-5-6-10-22(21)29/h3-13H,14-15H2,1-2H3,(H,27,31)
InChIKeyBSCMAICWSCGQCK-UHFFFAOYSA-N
XLogP4.08
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(3,4-dimethylphenyl)-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinazolin-4-one with MolForge

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Related Compounds

3-[4-[(2S)-butan-2-yl]phenyl]-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinazolin-4-one
CID 25361975
3-(3,4-dimethylphenyl)-2-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]sulfanylquinazolin-4-one
CID 30915629
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(3,4-dimethylphenyl)quinazolin-4-one
CID 16531999
N'-[2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide
CID 16531890
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodophenyl)acetamide
CID 16532001
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 2693493
3-(3-chloro-4-methoxyphenyl)-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylquinazolin-4-one
CID 42985323
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-ethylpiperidin-4-yl)acetamide
CID 41326740
4-[2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
CID 3971197
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one
CID 3945450
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
CID 16531980
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 2693503

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-(3,4-dimethylphenyl)-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinazolin-4-one (CID 2558311) is 3-(3,4-dimethylphenyl)-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-(3,4-dimethylphenyl)-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinazolin-4-one is Cc1ccc(-n2c(SCC(=O)N3CC(=O)Nc4ccccc43)nc3ccccc3c2=O)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinazolin-4-one?
The InChIKey is BSCMAICWSCGQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3S/c1-16-11-12-18(13-17(16)2)30-25(33)19-7-3-4-8-20(19)28-26(30)34-15-24(32)29-14-23(31)27-21-9-5-6-10-22(21)29/h3-13H,14-15H2,1-2H3,(H,27,31).
What are the key properties of 3-(3,4-dimethylphenyl)-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinazolin-4-one?
3-(3,4-dimethylphenyl)-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinazolin-4-one has a molecular weight of 470.55 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 2558311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).