3-[(2R)-1-methoxypropan-2-yl]-2-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]sulfanylquinazolin-4-one

C23H24N4O4S — CID 26928519

IUPAC3-[(2R)-1-methoxypropan-2-yl]-2-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]sulfanylquinazolin-4-one
SMILESCOC[C@@H](C)n1c(S[C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)nc2ccccc2c1=O
InChIInChI=1S/C23H24N4O4S/c1-14(13-31-3)27-22(30)16-8-4-5-9-17(16)25-23(27)32-15(2)21(29)26-12-20(28)24-18-10-6-7-11-19(18)26/h4-11,14-15H,12-13H2,1-3H3,(H,24,28)/t14-,15+/m1/s1
InChIKeyBTYSGKHPRAZXFH-CABCVRRESA-N
MW452.54 g/mol
LogP3.07
Rot. Bonds6

About 3-[(2R)-1-methoxypropan-2-yl]-2-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]sulfanylquinazolin-4-one

3-[(2R)-1-methoxypropan-2-yl]-2-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]sulfanylquinazolin-4-one (PubChem CID 26928519) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is 3-[(2R)-1-methoxypropan-2-yl]-2-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-[(2R)-1-methoxypropan-2-yl]-2-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]sulfanylquinazolin-4-one
PubChem CID26928519
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Name3-[(2R)-1-methoxypropan-2-yl]-2-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]sulfanylquinazolin-4-one
SMILESCOC[C@@H](C)n1c(S[C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)nc2ccccc2c1=O
InChIInChI=1S/C23H24N4O4S/c1-14(13-31-3)27-22(30)16-8-4-5-9-17(16)25-23(27)32-15(2)21(29)26-12-20(28)24-18-10-6-7-11-19(18)26/h4-11,14-15H,12-13H2,1-3H3,(H,24,28)/t14-,15+/m1/s1
InChIKeyBTYSGKHPRAZXFH-CABCVRRESA-N
XLogP3.07
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(2R)-1-methoxypropan-2-yl]-2-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]sulfanylquinazolin-4-one with MolForge

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Related Compounds

2-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-[(2R)-1-methoxypropan-2-yl]quinazolin-4-one
CID 2096661
2-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-[(2S)-1-methoxypropan-2-yl]quinazolin-4-one
CID 2096660
4-[(2R)-2-quinazolin-4-ylsulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one
CID 41142808
(2S)-N-(3,5-dimethoxyphenyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 31228875
4-[2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one
CID 132762267
(2S)-N-(3,5-dichlorophenyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2430515
(2S)-N-(1,3-benzodioxol-5-yl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2521505
4-[(2S)-2-(2,6-dichlorophenyl)sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one
CID 8621573
4-[(2R)-2-(2,6-dichlorophenyl)sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one
CID 8621578
(2R)-N-(2,3-dihydro-1H-inden-5-yl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 40811053
3-(3,4-dimethylphenyl)-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinazolin-4-one
CID 2558311
4-[(2R)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 8738821

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-methoxypropan-2-yl]-2-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]sulfanylquinazolin-4-one?
The IUPAC name of 3-[(2R)-1-methoxypropan-2-yl]-2-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]sulfanylquinazolin-4-one (CID 26928519) is 3-[(2R)-1-methoxypropan-2-yl]-2-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-[(2R)-1-methoxypropan-2-yl]-2-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-[(2R)-1-methoxypropan-2-yl]-2-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]sulfanylquinazolin-4-one is COC[C@@H](C)n1c(S[C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)nc2ccccc2c1=O.
What is the InChIKey of 3-[(2R)-1-methoxypropan-2-yl]-2-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]sulfanylquinazolin-4-one?
The InChIKey is BTYSGKHPRAZXFH-CABCVRRESA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-14(13-31-3)27-22(30)16-8-4-5-9-17(16)25-23(27)32-15(2)21(29)26-12-20(28)24-18-10-6-7-11-19(18)26/h4-11,14-15H,12-13H2,1-3H3,(H,24,28)/t14-,15+/m1/s1.
What are the key properties of 3-[(2R)-1-methoxypropan-2-yl]-2-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]sulfanylquinazolin-4-one?
3-[(2R)-1-methoxypropan-2-yl]-2-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]sulfanylquinazolin-4-one has a molecular weight of 452.54 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-methoxypropan-2-yl]-2-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]sulfanylquinazolin-4-one is sourced from PubChem (CID 26928519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).