3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide

C25H21ClFNO2S — CID 59193920

IUPAC3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1cccc(-c2cccc3cc(Cc4cc(F)cc(Cl)c4)sc23)c1
InChIInChI=1S/C25H21ClFNO2S/c1-30-9-8-28-25(29)19-6-2-4-17(13-19)23-7-3-5-18-14-22(31-24(18)23)12-16-10-20(26)15-21(27)11-16/h2-7,10-11,13-15H,8-9,12H2,1H3,(H,28,29)
InChIKeyYNXYTOJEFCKHEM-UHFFFAOYSA-N
MW453.97 g/mol
LogP6.33
Rot. Bonds7

About 3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide

3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide (PubChem CID 59193920) has the molecular formula C25H21ClFNO2S and a molecular weight of 453.97 g/mol. Its IUPAC name is 3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
PubChem CID59193920
Molecular FormulaC25H21ClFNO2S
Molecular Weight453.97 g/mol
Exact Mass453.10
IUPAC Name3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1cccc(-c2cccc3cc(Cc4cc(F)cc(Cl)c4)sc23)c1
InChIInChI=1S/C25H21ClFNO2S/c1-30-9-8-28-25(29)19-6-2-4-17(13-19)23-7-3-5-18-14-22(31-24(18)23)12-16-10-20(26)15-21(27)11-16/h2-7,10-11,13-15H,8-9,12H2,1H3,(H,28,29)
InChIKeyYNXYTOJEFCKHEM-UHFFFAOYSA-N
XLogP6.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.97
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-Hydroxyethyl)-3-[2-[3-(trifluoromethyl)benzyl]-1-benzothiophen-4-yl]benzamide
CID 59193882
N-(2-Hydroxyethyl)-3-[2-[3-(trifluoromethyl)benzyl]-1-benzothiophen-7-yl]benzamide
CID 59194084
N-(2-Methoxyethyl)-3-[2-[3-(trifluoromethyl)benzyl]-1-benzothiophen-7-yl]benzamide
CID 67185105
3-chloro-6-fluoro-N-[3-(morpholin-4-yl)propyl]-1-benzothiophene-2-carboxamide
CID 2329891
3-chloro-6-fluoro-N-(2-methyl-2-morpholin-4-ylpropyl)-1-benzothiophene-2-carboxamide
CID 2444028
3-chloro-N-[3-(morpholin-4-yl)propyl]-1-benzothiophene-2-carboxamide
CID 3142178
3-chloro-N-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-1-benzothiophene-2-carboxamide
CID 24983220
3-chloro-6-fluoro-N-[2-(morpholin-4-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 752921
3-chloro-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide
CID 898398
3-chloro-N-[3-({[(3-chloro-6-fluoro-1-benzothien-2-yl)carbonyl]amino}methyl)benzyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 4087515
3-chloro-6-fluoro-N-pentyl-1-benzothiophene-2-carboxamide
CID 2352165
3-Chloro-6-fluoro-N-(2-hydroxyethyl)benzo[b]thiophene-2-carboxamide
CID 2374913

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide (CID 59193920) is 3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1cccc(-c2cccc3cc(Cc4cc(F)cc(Cl)c4)sc23)c1.
What is the InChIKey of 3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide?
The InChIKey is YNXYTOJEFCKHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFNO2S/c1-30-9-8-28-25(29)19-6-2-4-17(13-19)23-7-3-5-18-14-22(31-24(18)23)12-16-10-20(26)15-21(27)11-16/h2-7,10-11,13-15H,8-9,12H2,1H3,(H,28,29).
What are the key properties of 3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide?
3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide has a molecular weight of 453.97 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 59193920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).