3-chloro-6-fluoro-N-[(4-phenoxyphenyl)methyl]-1-benzothiophene-2-carboxamide

C22H15ClFNO2S — CID 46081901

IUPAC3-chloro-6-fluoro-N-[(4-phenoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1ccc(Oc2ccccc2)cc1)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C22H15ClFNO2S/c23-20-18-11-8-15(24)12-19(18)28-21(20)22(26)25-13-14-6-9-17(10-7-14)27-16-4-2-1-3-5-16/h1-12H,13H2,(H,25,26)
InChIKeyAHAQKIRJUFIYIX-UHFFFAOYSA-N
MW411.89 g/mol
LogP6.42
Rot. Bonds5

About 3-chloro-6-fluoro-N-[(4-phenoxyphenyl)methyl]-1-benzothiophene-2-carboxamide

3-chloro-6-fluoro-N-[(4-phenoxyphenyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 46081901) has the molecular formula C22H15ClFNO2S and a molecular weight of 411.89 g/mol. Its IUPAC name is 3-chloro-6-fluoro-N-[(4-phenoxyphenyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-fluoro-N-[(4-phenoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID46081901
Molecular FormulaC22H15ClFNO2S
Molecular Weight411.89 g/mol
Exact Mass411.05
IUPAC Name3-chloro-6-fluoro-N-[(4-phenoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1ccc(Oc2ccccc2)cc1)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C22H15ClFNO2S/c23-20-18-11-8-15(24)12-19(18)28-21(20)22(26)25-13-14-6-9-17(10-7-14)27-16-4-2-1-3-5-16/h1-12H,13H2,(H,25,26)
InChIKeyAHAQKIRJUFIYIX-UHFFFAOYSA-N
XLogP6.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.89
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[[3-(difluoromethoxy)phenyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 46081913
[4-[[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl-dimethylazanium
CID 8533352
3-chloro-6-fluoro-N-[(4-nitrophenyl)methyl]-1-benzothiophene-2-carboxamide
CID 55899744
3-chloro-6-fluoro-N-[[3-(phenylcarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 46475379
3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 5225240
N-benzyl-3-chloro-1-benzothiophene-2-carboxamide
CID 675718
3-chloro-N-(2-chloroprop-2-enyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 115636901
N-[3-[benzyl(methyl)amino]propyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 41306578
3-chloro-6-fluoro-N-prop-2-ynyl-1-benzothiophene-2-carboxamide
CID 18110036
N-(3-benzylsulfonylpropyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 55663741
3-chloro-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 55890853
3-chloro-6-fluoro-N-[3-(1-phenylethoxy)propyl]-1-benzothiophene-2-carboxamide
CID 24678084

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-fluoro-N-[(4-phenoxyphenyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-fluoro-N-[(4-phenoxyphenyl)methyl]-1-benzothiophene-2-carboxamide (CID 46081901) is 3-chloro-6-fluoro-N-[(4-phenoxyphenyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-fluoro-N-[(4-phenoxyphenyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-fluoro-N-[(4-phenoxyphenyl)methyl]-1-benzothiophene-2-carboxamide is O=C(NCc1ccc(Oc2ccccc2)cc1)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of 3-chloro-6-fluoro-N-[(4-phenoxyphenyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is AHAQKIRJUFIYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFNO2S/c23-20-18-11-8-15(24)12-19(18)28-21(20)22(26)25-13-14-6-9-17(10-7-14)27-16-4-2-1-3-5-16/h1-12H,13H2,(H,25,26).
What are the key properties of 3-chloro-6-fluoro-N-[(4-phenoxyphenyl)methyl]-1-benzothiophene-2-carboxamide?
3-chloro-6-fluoro-N-[(4-phenoxyphenyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 411.89 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-fluoro-N-[(4-phenoxyphenyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 46081901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).