3-[2-[(3-chloro-4-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide

C25H21ClFNO2S — CID 59193820

IUPAC3-[2-[(3-chloro-4-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1cccc(-c2cccc3cc(Cc4ccc(F)c(Cl)c4)sc23)c1
InChIInChI=1S/C25H21ClFNO2S/c1-30-11-10-28-25(29)19-6-2-4-17(14-19)21-7-3-5-18-15-20(31-24(18)21)12-16-8-9-23(27)22(26)13-16/h2-9,13-15H,10-12H2,1H3,(H,28,29)
InChIKeyDHWOLNVEXDXBEA-UHFFFAOYSA-N
MW453.97 g/mol
LogP6.33
Rot. Bonds7

About 3-[2-[(3-chloro-4-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide

3-[2-[(3-chloro-4-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide (PubChem CID 59193820) has the molecular formula C25H21ClFNO2S and a molecular weight of 453.97 g/mol. Its IUPAC name is 3-[2-[(3-chloro-4-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name3-[2-[(3-chloro-4-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
PubChem CID59193820
Molecular FormulaC25H21ClFNO2S
Molecular Weight453.97 g/mol
Exact Mass453.10
IUPAC Name3-[2-[(3-chloro-4-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1cccc(-c2cccc3cc(Cc4ccc(F)c(Cl)c4)sc23)c1
InChIInChI=1S/C25H21ClFNO2S/c1-30-11-10-28-25(29)19-6-2-4-17(14-19)21-7-3-5-18-15-20(31-24(18)21)12-16-8-9-23(27)22(26)13-16/h2-9,13-15H,10-12H2,1H3,(H,28,29)
InChIKeyDHWOLNVEXDXBEA-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

3-[2-(bromomethyl)-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide;3-[2-[(4-chloro-3-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
CID 67190547
3-[2-[(5-chlorothiophen-2-yl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
CID 59194101
3-[2-(hydroxymethyl)-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
CID 67185330
3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
CID 59193996
5-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-2-fluoro-N-(2-methoxyethyl)benzamide
CID 59193846
3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxy-2-methylpropyl)benzamide
CID 59193887
2-fluoro-N-(2-methoxyethyl)-5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
CID 59193851
3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-oxopropyl)benzamide
CID 91193433
N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
CID 59194084
1-[3-[2-[(5-chlorothiophen-2-yl)methyl]-1-benzothiophen-7-yl]phenyl]-N-(2-methoxyethyl)ethenamine
CID 70240153
N-(2-hydroxyethyl)-3-[2-[(6-oxo-1-propan-2-yl-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzamide
CID 59193765
3-[2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
CID 59193873

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-chloro-4-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 3-[2-[(3-chloro-4-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide (CID 59193820) is 3-[2-[(3-chloro-4-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 3-[2-[(3-chloro-4-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 3-[2-[(3-chloro-4-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1cccc(-c2cccc3cc(Cc4ccc(F)c(Cl)c4)sc23)c1.
What is the InChIKey of 3-[2-[(3-chloro-4-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide?
The InChIKey is DHWOLNVEXDXBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFNO2S/c1-30-11-10-28-25(29)19-6-2-4-17(14-19)21-7-3-5-18-15-20(31-24(18)21)12-16-8-9-23(27)22(26)13-16/h2-9,13-15H,10-12H2,1H3,(H,28,29).
What are the key properties of 3-[2-[(3-chloro-4-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide?
3-[2-[(3-chloro-4-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-4-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 59193820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).