N-(2-amino-2-oxoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide

C25H19F3N2O2S — CID 59193981

IUPACN-(2-amino-2-oxoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
SMILESNC(=O)CNC(=O)c1cccc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C25H19F3N2O2S/c26-25(27,28)19-8-1-4-15(10-19)11-20-13-17-6-3-9-21(23(17)33-20)16-5-2-7-18(12-16)24(32)30-14-22(29)31/h1-10,12-13H,11,14H2,(H2,29,31)(H,30,32)
InChIKeyYEXFTFGLKGVAPD-UHFFFAOYSA-N
MW468.50 g/mol
LogP5.39
Rot. Bonds6

About N-(2-amino-2-oxoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide

N-(2-amino-2-oxoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide (PubChem CID 59193981) has the molecular formula C25H19F3N2O2S and a molecular weight of 468.50 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
PubChem CID59193981
Molecular FormulaC25H19F3N2O2S
Molecular Weight468.50 g/mol
Exact Mass468.11
IUPAC NameN-(2-amino-2-oxoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
SMILESNC(=O)CNC(=O)c1cccc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C25H19F3N2O2S/c26-25(27,28)19-8-1-4-15(10-19)11-20-13-17-6-3-9-21(23(17)33-20)16-5-2-7-18(12-16)24(32)30-14-22(29)31/h1-10,12-13H,11,14H2,(H2,29,31)(H,30,32)
InChIKeyYEXFTFGLKGVAPD-UHFFFAOYSA-N
XLogP5.39
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.50
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(Benzothiophen-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 6481408
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CID 23625950
N-[1-[[(2R)-1-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 23626108
N-[1-[[(2R)-1-[3-(2-methylpiperidin-1-yl)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide
CID 44434191
N-[1-[[(2S)-5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide
CID 46237170
1,2,3,4-Tetrahydro-benzo[4,5]thieno[2,3-c]pyridine-3-carboxylic acid cyclohexylamide
CID 131108
N-hydroxy-5-((phenethylamino)methyl)benzo[b]thiophene-2-carboxamide
CID 11438800
N-hydroxy-6-((2-phenylacetamido)methyl)benzo[b]thiophene-2-carboxamide
CID 11772176
5-((benzylamino)methyl)-N-hydroxybenzo[b]thiophene-2-carboxamide
CID 44440691
5-N-benzyl-2-N-hydroxy-1-benzothiophene-2,5-dicarboxamide
CID 44457032
N-(1-(naphthalen-1-yl)ethyl)-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide
CID 44589734
N-Carbamoylmethyl-3-(2-(3-trifluoromethylbenzyl)-4-fluoro-1-benzothiophene-7-yl)benzamide
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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide (CID 59193981) is N-(2-amino-2-oxoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide is NC(=O)CNC(=O)c1cccc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1.
What is the InChIKey of N-(2-amino-2-oxoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide?
The InChIKey is YEXFTFGLKGVAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N2O2S/c26-25(27,28)19-8-1-4-15(10-19)11-20-13-17-6-3-9-21(23(17)33-20)16-5-2-7-18(12-16)24(32)30-14-22(29)31/h1-10,12-13H,11,14H2,(H2,29,31)(H,30,32).
What are the key properties of N-(2-amino-2-oxoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide?
N-(2-amino-2-oxoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide has a molecular weight of 468.50 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide is sourced from PubChem (CID 59193981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).