2-[3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2-oxoquinoxalin-1-yl]-N-(trifluoromethylsulfonyl)acetamide

C21H18F3N3O6S — CID 155562955

IUPAC2-[3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2-oxoquinoxalin-1-yl]-N-(trifluoromethylsulfonyl)acetamide
SMILESCOc1ccc(/C=C/c2nc3ccccc3n(CC(=O)NS(=O)(=O)C(F)(F)F)c2=O)cc1OC
InChIInChI=1S/C21H18F3N3O6S/c1-32-17-10-8-13(11-18(17)33-2)7-9-15-20(29)27(16-6-4-3-5-14(16)25-15)12-19(28)26-34(30,31)21(22,23)24/h3-11H,12H2,1-2H3,(H,26,28)/b9-7+
InChIKeyKBFZTJWWUCPLBD-VQHVLOKHSA-N
MW497.45 g/mol
LogP2.55
Rot. Bonds7

About 2-[3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2-oxoquinoxalin-1-yl]-N-(trifluoromethylsulfonyl)acetamide

2-[3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2-oxoquinoxalin-1-yl]-N-(trifluoromethylsulfonyl)acetamide (PubChem CID 155562955) has the molecular formula C21H18F3N3O6S and a molecular weight of 497.45 g/mol. Its IUPAC name is 2-[3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2-oxoquinoxalin-1-yl]-N-(trifluoromethylsulfonyl)acetamide.

Molecular Properties

Compound Name2-[3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2-oxoquinoxalin-1-yl]-N-(trifluoromethylsulfonyl)acetamide
PubChem CID155562955
Molecular FormulaC21H18F3N3O6S
Molecular Weight497.45 g/mol
Exact Mass497.09
IUPAC Name2-[3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2-oxoquinoxalin-1-yl]-N-(trifluoromethylsulfonyl)acetamide
SMILESCOc1ccc(/C=C/c2nc3ccccc3n(CC(=O)NS(=O)(=O)C(F)(F)F)c2=O)cc1OC
InChIInChI=1S/C21H18F3N3O6S/c1-32-17-10-8-13(11-18(17)33-2)7-9-15-20(29)27(16-6-4-3-5-14(16)25-15)12-19(28)26-34(30,31)21(22,23)24/h3-11H,12H2,1-2H3,(H,26,28)/b9-7+
InChIKeyKBFZTJWWUCPLBD-VQHVLOKHSA-N
XLogP2.55
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.45
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(3-methyl-2-oxoquinoxalin-1-yl)acetamide
CID 127033876
2-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-oxoquinoxalin-1-yl]acetic acid
CID 136961595
2,3-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]quinoxaline
CID 5475836
2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 3721695
N-(3,4-dichlorophenyl)-2-[2-oxo-3-[(Z)-2-pyridin-4-ylethenyl]quinoxalin-1-yl]acetamide
CID 127031789
1-(3,4-dimethoxyphenyl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 21179267
N-(4-chlorophenyl)-2-[2-oxo-3-[(Z)-2-pyridin-4-ylethenyl]quinoxalin-1-yl]acetamide
CID 127031788
2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 17032646
3-(3,4-dimethoxyphenyl)-1-(2-methylsulfanylbenzimidazol-1-yl)prop-2-en-1-one
CID 3591138
2-[2-(3,4-dimethoxyphenyl)benzimidazol-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 17033006
2-[2-(3,4-dimethoxyphenyl)benzimidazol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 17032986
3-(1-benzylbenzimidazol-2-yl)-N-[(3,4-dimethoxyphenyl)methylideneamino]propanamide
CID 66851454

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2-oxoquinoxalin-1-yl]-N-(trifluoromethylsulfonyl)acetamide?
The IUPAC name of 2-[3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2-oxoquinoxalin-1-yl]-N-(trifluoromethylsulfonyl)acetamide (CID 155562955) is 2-[3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2-oxoquinoxalin-1-yl]-N-(trifluoromethylsulfonyl)acetamide.
What is the SMILES notation for 2-[3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2-oxoquinoxalin-1-yl]-N-(trifluoromethylsulfonyl)acetamide?
The canonical SMILES for 2-[3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2-oxoquinoxalin-1-yl]-N-(trifluoromethylsulfonyl)acetamide is COc1ccc(/C=C/c2nc3ccccc3n(CC(=O)NS(=O)(=O)C(F)(F)F)c2=O)cc1OC.
What is the InChIKey of 2-[3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2-oxoquinoxalin-1-yl]-N-(trifluoromethylsulfonyl)acetamide?
The InChIKey is KBFZTJWWUCPLBD-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H18F3N3O6S/c1-32-17-10-8-13(11-18(17)33-2)7-9-15-20(29)27(16-6-4-3-5-14(16)25-15)12-19(28)26-34(30,31)21(22,23)24/h3-11H,12H2,1-2H3,(H,26,28)/b9-7+.
What are the key properties of 2-[3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2-oxoquinoxalin-1-yl]-N-(trifluoromethylsulfonyl)acetamide?
2-[3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2-oxoquinoxalin-1-yl]-N-(trifluoromethylsulfonyl)acetamide has a molecular weight of 497.45 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2-oxoquinoxalin-1-yl]-N-(trifluoromethylsulfonyl)acetamide is sourced from PubChem (CID 155562955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).