1-(4-methyl-2,3-dihydroquinoxalin-1-yl)-2-(4-sulfanylphenyl)ethanone

C17H18N2OS — CID 107030058

IUPAC1-(4-methyl-2,3-dihydroquinoxalin-1-yl)-2-(4-sulfanylphenyl)ethanone
SMILESCN1CCN(C(=O)Cc2ccc(S)cc2)c2ccccc21
InChIInChI=1S/C17H18N2OS/c1-18-10-11-19(16-5-3-2-4-15(16)18)17(20)12-13-6-8-14(21)9-7-13/h2-9,21H,10-12H2,1H3
InChIKeyFWBCVEMFIQEWGA-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.00
Rot. Bonds2

About 1-(4-methyl-2,3-dihydroquinoxalin-1-yl)-2-(4-sulfanylphenyl)ethanone

1-(4-methyl-2,3-dihydroquinoxalin-1-yl)-2-(4-sulfanylphenyl)ethanone (PubChem CID 107030058) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 1-(4-methyl-2,3-dihydroquinoxalin-1-yl)-2-(4-sulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-(4-methyl-2,3-dihydroquinoxalin-1-yl)-2-(4-sulfanylphenyl)ethanone
PubChem CID107030058
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name1-(4-methyl-2,3-dihydroquinoxalin-1-yl)-2-(4-sulfanylphenyl)ethanone
SMILESCN1CCN(C(=O)Cc2ccc(S)cc2)c2ccccc21
InChIInChI=1S/C17H18N2OS/c1-18-10-11-19(16-5-3-2-4-15(16)18)17(20)12-13-6-8-14(21)9-7-13/h2-9,21H,10-12H2,1H3
InChIKeyFWBCVEMFIQEWGA-UHFFFAOYSA-N
XLogP3.00
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-aminophenyl)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone;dihydrochloride
CID 119889126
2-bromo-1-(4-methyl-2,3-dihydroquinoxalin-1-yl)ethanone
CID 63778569
4-hydroxy-1-(4-methyl-2,3-dihydroquinoxalin-1-yl)butan-1-one
CID 79192627
N-methyl-3-(4-methyl-2,3-dihydroquinoxalin-1-yl)-3-oxopropanamide
CID 89467898
1-(4-methyl-2,3-dihydroquinoxalin-1-yl)-2-piperazin-1-ylethanone
CID 63777523
2-[2-(4-methyl-2,3-dihydroquinoxalin-1-yl)-2-oxoethoxy]acetic acid
CID 63778022
N-ethyl-3-(4-methyl-2,3-dihydroquinoxalin-1-yl)-3-oxopropanamide
CID 67472733
4-[2-(4-sulfanylphenyl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 107021927
2-(4-aminophenyl)-1-(4-ethyl-2,3-dihydroquinoxalin-1-yl)ethanone;dihydrochloride
CID 119883791
1-[4-[2-(dimethylamino)ethyl]-2,3-dihydroquinoxalin-1-yl]-2-(4-fluorophenyl)ethanone
CID 110358678
N,N-diethyl-4-methyl-2,3-dihydroquinoxaline-1-carboxamide
CID 115641411
N-ethyl-4-methyl-2,3-dihydroquinoxaline-1-carboxamide
CID 115683493

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-2,3-dihydroquinoxalin-1-yl)-2-(4-sulfanylphenyl)ethanone?
The IUPAC name of 1-(4-methyl-2,3-dihydroquinoxalin-1-yl)-2-(4-sulfanylphenyl)ethanone (CID 107030058) is 1-(4-methyl-2,3-dihydroquinoxalin-1-yl)-2-(4-sulfanylphenyl)ethanone.
What is the SMILES notation for 1-(4-methyl-2,3-dihydroquinoxalin-1-yl)-2-(4-sulfanylphenyl)ethanone?
The canonical SMILES for 1-(4-methyl-2,3-dihydroquinoxalin-1-yl)-2-(4-sulfanylphenyl)ethanone is CN1CCN(C(=O)Cc2ccc(S)cc2)c2ccccc21.
What is the InChIKey of 1-(4-methyl-2,3-dihydroquinoxalin-1-yl)-2-(4-sulfanylphenyl)ethanone?
The InChIKey is FWBCVEMFIQEWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-18-10-11-19(16-5-3-2-4-15(16)18)17(20)12-13-6-8-14(21)9-7-13/h2-9,21H,10-12H2,1H3.
What are the key properties of 1-(4-methyl-2,3-dihydroquinoxalin-1-yl)-2-(4-sulfanylphenyl)ethanone?
1-(4-methyl-2,3-dihydroquinoxalin-1-yl)-2-(4-sulfanylphenyl)ethanone has a molecular weight of 298.41 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-2,3-dihydroquinoxalin-1-yl)-2-(4-sulfanylphenyl)ethanone is sourced from PubChem (CID 107030058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).