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

C23H25N5O3S — CID 2562220

IUPAC3-[3-(dimethylamino)propyl]-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinazolin-4-one
SMILESCN(C)CCCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2ccccc2c1=O
InChIInChI=1S/C23H25N5O3S/c1-26(2)12-7-13-27-22(31)16-8-3-4-9-17(16)25-23(27)32-15-21(30)28-14-20(29)24-18-10-5-6-11-19(18)28/h3-6,8-11H,7,12-15H2,1-2H3,(H,24,29)
InChIKeyPGMXKFSHQDHIFQ-UHFFFAOYSA-N
MW451.55 g/mol
LogP2.43
Rot. Bonds7

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

3-[3-(dimethylamino)propyl]-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinazolin-4-one (PubChem CID 2562220) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl]-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl]-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinazolin-4-one
PubChem CID2562220
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Name3-[3-(dimethylamino)propyl]-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinazolin-4-one
SMILESCN(C)CCCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2ccccc2c1=O
InChIInChI=1S/C23H25N5O3S/c1-26(2)12-7-13-27-22(31)16-8-3-4-9-17(16)25-23(27)32-15-21(30)28-14-20(29)24-18-10-5-6-11-19(18)28/h3-6,8-11H,7,12-15H2,1-2H3,(H,24,29)
InChIKeyPGMXKFSHQDHIFQ-UHFFFAOYSA-N
XLogP2.43
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propyl]-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-[3-(dimethylamino)propyl]-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinazolin-4-one (CID 2562220) is 3-[3-(dimethylamino)propyl]-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-[3-(dimethylamino)propyl]-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-[3-(dimethylamino)propyl]-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinazolin-4-one is CN(C)CCCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2ccccc2c1=O.
What is the InChIKey of 3-[3-(dimethylamino)propyl]-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinazolin-4-one?
The InChIKey is PGMXKFSHQDHIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-26(2)12-7-13-27-22(31)16-8-3-4-9-17(16)25-23(27)32-15-21(30)28-14-20(29)24-18-10-5-6-11-19(18)28/h3-6,8-11H,7,12-15H2,1-2H3,(H,24,29).
What are the key properties of 3-[3-(dimethylamino)propyl]-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinazolin-4-one?
3-[3-(dimethylamino)propyl]-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinazolin-4-one has a molecular weight of 451.55 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl]-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 2562220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).