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

C44H39BrClFN2O4S2 — CID 67190547

IUPAC3-[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
SMILESCOCCNC(=O)c1cccc(-c2cccc3cc(CBr)sc23)c1.COCCNC(=O)c1cccc(-c2cccc3cc(Cc4ccc(Cl)c(F)c4)sc23)c1
InChIInChI=1S/C25H21ClFNO2S.C19H18BrNO2S/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)12-16-8-9-22(26)23(27)13-16;1-23-9-8-21-19(22)15-6-2-4-13(10-15)17-7-3-5-14-11-16(12-20)24-18(14)17/h2-9,13-15H,10-12H2,1H3,(H,28,29);2-7,10-11H,8-9,12H2,1H3,(H,21,22)
InChIKeyUSAWSTXTDYAZCO-UHFFFAOYSA-N
MW858.29 g/mol
LogP11.17
Rot. Bonds13

About 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

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 (PubChem CID 67190547) has the molecular formula C44H39BrClFN2O4S2 and a molecular weight of 858.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID67190547
Molecular FormulaC44H39BrClFN2O4S2
Molecular Weight858.29 g/mol
Exact Mass856.12
IUPAC Name3-[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
SMILESCOCCNC(=O)c1cccc(-c2cccc3cc(CBr)sc23)c1.COCCNC(=O)c1cccc(-c2cccc3cc(Cc4ccc(Cl)c(F)c4)sc23)c1
InChIInChI=1S/C25H21ClFNO2S.C19H18BrNO2S/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)12-16-8-9-22(26)23(27)13-16;1-23-9-8-21-19(22)15-6-2-4-13(10-15)17-7-3-5-14-11-16(12-20)24-18(14)17/h2-9,13-15H,10-12H2,1H3,(H,28,29);2-7,10-11H,8-9,12H2,1H3,(H,21,22)
InChIKeyUSAWSTXTDYAZCO-UHFFFAOYSA-N
XLogP11.17
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.29
LogP ≤ 511.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(3-chloro-4-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
CID 59193820
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
ethane;N-(2-methoxyethyl)-3-[2-[(Z)-4-methyl-2-methylidene-5-methyliminopent-3-enyl]-1-benzothiophen-7-yl]benzamide
CID 143941131
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-(bromomethyl)-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide;3-[2-[(4-chloro-3-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCNC(=O)c1cccc(-c2cccc3cc(CBr)sc23)c1.COCCNC(=O)c1cccc(-c2cccc3cc(Cc4ccc(Cl)c(F)c4)sc23)c1.
What is the InChIKey of 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?
The InChIKey is USAWSTXTDYAZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFNO2S.C19H18BrNO2S/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)12-16-8-9-22(26)23(27)13-16;1-23-9-8-21-19(22)15-6-2-4-13(10-15)17-7-3-5-14-11-16(12-20)24-18(14)17/h2-9,13-15H,10-12H2,1H3,(H,28,29);2-7,10-11H,8-9,12H2,1H3,(H,21,22).
What are the key properties of 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?
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 has a molecular weight of 858.29 g/mol, XLogP of 11.17, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67190547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).