7-benzyl-1-(2-phenylethyl)-2-sulfanylidene-3,5-dihydroimidazo[4,5-g]quinoxalin-6-one

C24H20N4OS — CID 102156431

IUPAC7-benzyl-1-(2-phenylethyl)-2-sulfanylidene-3,5-dihydroimidazo[4,5-g]quinoxalin-6-one
SMILESO=c1[nH]c2cc3[nH]c(=S)n(CCc4ccccc4)c3cc2nc1Cc1ccccc1
InChIInChI=1S/C24H20N4OS/c29-23-21(13-17-9-5-2-6-10-17)25-19-15-22-20(14-18(19)26-23)27-24(30)28(22)12-11-16-7-3-1-4-8-16/h1-10,14-15H,11-13H2,(H,26,29)(H,27,30)
InChIKeyNJSKORXQTXUDBH-UHFFFAOYSA-N
MW412.52 g/mol
LogP4.77
Rot. Bonds5

About 7-benzyl-1-(2-phenylethyl)-2-sulfanylidene-3,5-dihydroimidazo[4,5-g]quinoxalin-6-one

7-benzyl-1-(2-phenylethyl)-2-sulfanylidene-3,5-dihydroimidazo[4,5-g]quinoxalin-6-one (PubChem CID 102156431) has the molecular formula C24H20N4OS and a molecular weight of 412.52 g/mol. Its IUPAC name is 7-benzyl-1-(2-phenylethyl)-2-sulfanylidene-3,5-dihydroimidazo[4,5-g]quinoxalin-6-one.

Molecular Properties

Compound Name7-benzyl-1-(2-phenylethyl)-2-sulfanylidene-3,5-dihydroimidazo[4,5-g]quinoxalin-6-one
PubChem CID102156431
Molecular FormulaC24H20N4OS
Molecular Weight412.52 g/mol
Exact Mass412.14
IUPAC Name7-benzyl-1-(2-phenylethyl)-2-sulfanylidene-3,5-dihydroimidazo[4,5-g]quinoxalin-6-one
SMILESO=c1[nH]c2cc3[nH]c(=S)n(CCc4ccccc4)c3cc2nc1Cc1ccccc1
InChIInChI=1S/C24H20N4OS/c29-23-21(13-17-9-5-2-6-10-17)25-19-15-22-20(14-18(19)26-23)27-24(30)28(22)12-11-16-7-3-1-4-8-16/h1-10,14-15H,11-13H2,(H,26,29)(H,27,30)
InChIKeyNJSKORXQTXUDBH-UHFFFAOYSA-N
XLogP4.77
TPSA66.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1-(2-phenylethyl)-2-sulfanylidene-3,5-dihydroimidazo[4,5-g]quinoxalin-6-one?
The IUPAC name of 7-benzyl-1-(2-phenylethyl)-2-sulfanylidene-3,5-dihydroimidazo[4,5-g]quinoxalin-6-one (CID 102156431) is 7-benzyl-1-(2-phenylethyl)-2-sulfanylidene-3,5-dihydroimidazo[4,5-g]quinoxalin-6-one.
What is the SMILES notation for 7-benzyl-1-(2-phenylethyl)-2-sulfanylidene-3,5-dihydroimidazo[4,5-g]quinoxalin-6-one?
The canonical SMILES for 7-benzyl-1-(2-phenylethyl)-2-sulfanylidene-3,5-dihydroimidazo[4,5-g]quinoxalin-6-one is O=c1[nH]c2cc3[nH]c(=S)n(CCc4ccccc4)c3cc2nc1Cc1ccccc1.
What is the InChIKey of 7-benzyl-1-(2-phenylethyl)-2-sulfanylidene-3,5-dihydroimidazo[4,5-g]quinoxalin-6-one?
The InChIKey is NJSKORXQTXUDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4OS/c29-23-21(13-17-9-5-2-6-10-17)25-19-15-22-20(14-18(19)26-23)27-24(30)28(22)12-11-16-7-3-1-4-8-16/h1-10,14-15H,11-13H2,(H,26,29)(H,27,30).
What are the key properties of 7-benzyl-1-(2-phenylethyl)-2-sulfanylidene-3,5-dihydroimidazo[4,5-g]quinoxalin-6-one?
7-benzyl-1-(2-phenylethyl)-2-sulfanylidene-3,5-dihydroimidazo[4,5-g]quinoxalin-6-one has a molecular weight of 412.52 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1-(2-phenylethyl)-2-sulfanylidene-3,5-dihydroimidazo[4,5-g]quinoxalin-6-one is sourced from PubChem (CID 102156431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).