1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]ethanone;methyl thiohypofluorite

C49H59FN6O10P2S3 — CID 157095075

IUPAC1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]ethanone;methyl thiohypofluorite
SMILESCCOP(=O)(CC)CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1.CCO[P@@](=O)(CC)CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1.CSF
InChIInChI=1S/2C24H28N3O5PS.CH3FS/c2*1-4-32-33(29,5-2)16-34(30,31)20-12-8-18(9-13-20)14-22(28)23-24(25)26-15-21(27-23)19-10-6-17(3)7-11-19;1-3-2/h2*6-13,15H,4-5,14,16H2,1-3H3,(H2,25,26);1H3/t33-;;/m0../s1
InChIKeyAFCPGAGAOFYHJZ-NYPSMHOZSA-N
MW1069.19 g/mol
LogP10.28
Rot. Bonds20

About 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]ethanone;methyl thiohypofluorite

1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]ethanone;methyl thiohypofluorite (PubChem CID 157095075) has the molecular formula C49H59FN6O10P2S3 and a molecular weight of 1069.19 g/mol. Its IUPAC name is 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]ethanone;methyl thiohypofluorite.

Molecular Properties

Compound Name1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]ethanone;methyl thiohypofluorite
PubChem CID157095075
Molecular FormulaC49H59FN6O10P2S3
Molecular Weight1069.19 g/mol
Exact Mass1068.29
IUPAC Name1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]ethanone;methyl thiohypofluorite
SMILESCCOP(=O)(CC)CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1.CCO[P@@](=O)(CC)CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1.CSF
InChIInChI=1S/2C24H28N3O5PS.CH3FS/c2*1-4-32-33(29,5-2)16-34(30,31)20-12-8-18(9-13-20)14-22(28)23-24(25)26-15-21(27-23)19-10-6-17(3)7-11-19;1-3-2/h2*6-13,15H,4-5,14,16H2,1-3H3,(H2,25,26);1H3/t33-;;/m0../s1
InChIKeyAFCPGAGAOFYHJZ-NYPSMHOZSA-N
XLogP10.28
TPSA258.62 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001069.19
LogP ≤ 510.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]ethanone;methyl thiohypofluorite with MolForge

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Related Compounds

3-amino-N-[4-[[4-[4-[5-amino-6-[[4-[diethoxyphosphoryl(fluoro)methyl]sulfonylphenyl]carbamoyl]pyrazin-2-yl]phenyl]butan-2-yloxy-propan-2-yloxyphosphoryl]methylsulfonyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
CID 156816640
3-amino-N-[4-[[3-[4-[5-amino-6-[[4-(2-diethoxyphosphorylpropan-2-ylsulfonyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]propoxy-ethoxyphosphoryl]-fluoromethyl]sulfinylphenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
CID 156816788
3-amino-N-[4-[[3-[4-[5-amino-6-[[4-(2-diethoxyphosphorylpropan-2-ylsulfonyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]propoxy-ethoxyphosphoryl]-fluoromethyl]sulfonylphenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
CID 156816794
3-amino-6-[4-[3-[[4-[[3-amino-6-(2-cyano-5-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylamino]-3-oxopropyl]phenyl]-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide
CID 156817011
2-[5-Amino-6-[2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile
CID 157269856
1-[3-Amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone
CID 157296566
1-[3-Amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[diethoxyphosphoryl(fluoro)methyl]sulfonylphenyl]ethanone
CID 158355385
1-[3-Amino-6-(4-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone
CID 158506548
2-[5-Amino-6-[2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile
CID 158625101
1-[3-Amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]ethanone
CID 158769094
1-[3-Amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[diethoxyphosphoryl(fluoro)methyl]sulfonylphenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)-2-fluorophenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(2-diethoxyphosphorylpropan-2-ylsulfonyl)phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(diethylphosphorylmethylsulfonyl)phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(methyl-methylidene-oxo-lambda6-sulfanyl)phenyl]ethanone;1-[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone
CID 158973022
1-[3-Amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)-2-fluorophenyl]ethanone
CID 158973024

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]ethanone;methyl thiohypofluorite?
The IUPAC name of 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]ethanone;methyl thiohypofluorite (CID 157095075) is 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]ethanone;methyl thiohypofluorite.
What is the SMILES notation for 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]ethanone;methyl thiohypofluorite?
The canonical SMILES for 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]ethanone;methyl thiohypofluorite is CCOP(=O)(CC)CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1.CCO[P@@](=O)(CC)CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1.CSF.
What is the InChIKey of 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]ethanone;methyl thiohypofluorite?
The InChIKey is AFCPGAGAOFYHJZ-NYPSMHOZSA-N. The full InChI is InChI=1S/2C24H28N3O5PS.CH3FS/c2*1-4-32-33(29,5-2)16-34(30,31)20-12-8-18(9-13-20)14-22(28)23-24(25)26-15-21(27-23)19-10-6-17(3)7-11-19;1-3-2/h2*6-13,15H,4-5,14,16H2,1-3H3,(H2,25,26);1H3/t33-;;/m0../s1.
What are the key properties of 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]ethanone;methyl thiohypofluorite?
1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]ethanone;methyl thiohypofluorite has a molecular weight of 1069.19 g/mol, XLogP of 10.28, 20 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]ethanone;methyl thiohypofluorite is sourced from PubChem (CID 157095075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).