3-[2-(dimethylamino)ethylsulfanylmethyl]-1H-quinoxalin-2-one

C13H17N3OS — CID 134065176

IUPAC3-[2-(dimethylamino)ethylsulfanylmethyl]-1H-quinoxalin-2-one
SMILESCN(C)CCSCc1nc2ccccc2[nH]c1=O
InChIInChI=1S/C13H17N3OS/c1-16(2)7-8-18-9-12-13(17)15-11-6-4-3-5-10(11)14-12/h3-6H,7-9H2,1-2H3,(H,15,17)
InChIKeyLNSWHUCOOYGLGC-UHFFFAOYSA-N
MW263.37 g/mol
LogP1.72
Rot. Bonds5

About 3-[2-(dimethylamino)ethylsulfanylmethyl]-1H-quinoxalin-2-one

3-[2-(dimethylamino)ethylsulfanylmethyl]-1H-quinoxalin-2-one (PubChem CID 134065176) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethylsulfanylmethyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethylsulfanylmethyl]-1H-quinoxalin-2-one
PubChem CID134065176
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name3-[2-(dimethylamino)ethylsulfanylmethyl]-1H-quinoxalin-2-one
SMILESCN(C)CCSCc1nc2ccccc2[nH]c1=O
InChIInChI=1S/C13H17N3OS/c1-16(2)7-8-18-9-12-13(17)15-11-6-4-3-5-10(11)14-12/h3-6H,7-9H2,1-2H3,(H,15,17)
InChIKeyLNSWHUCOOYGLGC-UHFFFAOYSA-N
XLogP1.72
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-aminoethyl(methyl)amino]methyl]-1H-quinoxalin-2-one
CID 55103508
3-[(2-hydroxyphenyl)sulfanylmethyl]-1H-quinoxalin-2-one
CID 62000689
3-(4-aminobutan-2-ylsulfanylmethyl)-1H-quinoxalin-2-one
CID 66229525
3-(4-hydroxybutan-2-ylsulfanylmethyl)-1H-quinoxalin-2-one
CID 66135922
2-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]propanoic acid
CID 43352484
3-[[cyclohexyl(methyl)amino]methyl]-1H-quinoxalin-2-one
CID 86774445
3-[[ethyl(2-hydroxyethyl)amino]methyl]-1H-quinoxalin-2-one
CID 62022162
3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinoxalin-2-one
CID 61468885
3-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-1H-quinoxalin-2-one
CID 79653099
methyl 2-[methyl-[(3-oxo-4H-quinoxalin-2-yl)methyl]amino]acetate
CID 62027268
3-[ethyl-[(3-oxo-4H-quinoxalin-2-yl)methyl]amino]propanoic acid
CID 61011313
2-[2-methylpropyl-[(3-oxo-4H-quinoxalin-2-yl)methyl]amino]acetic acid
CID 63066089

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethylsulfanylmethyl]-1H-quinoxalin-2-one?
The IUPAC name of 3-[2-(dimethylamino)ethylsulfanylmethyl]-1H-quinoxalin-2-one (CID 134065176) is 3-[2-(dimethylamino)ethylsulfanylmethyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[2-(dimethylamino)ethylsulfanylmethyl]-1H-quinoxalin-2-one?
The canonical SMILES for 3-[2-(dimethylamino)ethylsulfanylmethyl]-1H-quinoxalin-2-one is CN(C)CCSCc1nc2ccccc2[nH]c1=O.
What is the InChIKey of 3-[2-(dimethylamino)ethylsulfanylmethyl]-1H-quinoxalin-2-one?
The InChIKey is LNSWHUCOOYGLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-16(2)7-8-18-9-12-13(17)15-11-6-4-3-5-10(11)14-12/h3-6H,7-9H2,1-2H3,(H,15,17).
What are the key properties of 3-[2-(dimethylamino)ethylsulfanylmethyl]-1H-quinoxalin-2-one?
3-[2-(dimethylamino)ethylsulfanylmethyl]-1H-quinoxalin-2-one has a molecular weight of 263.37 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethylsulfanylmethyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 134065176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).