3-chloro-6-fluoro-N-[3-(pyridin-3-ylmethoxy)phenyl]-1-benzothiophene-2-carboxamide

C21H14ClFN2O2S — CID 55804939

IUPAC3-chloro-6-fluoro-N-[3-(pyridin-3-ylmethoxy)phenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cccc(OCc2cccnc2)c1)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C21H14ClFN2O2S/c22-19-17-7-6-14(23)9-18(17)28-20(19)21(26)25-15-4-1-5-16(10-15)27-12-13-3-2-8-24-11-13/h1-11H,12H2,(H,25,26)
InChIKeyLBJGSJUODXNFBB-UHFFFAOYSA-N
MW412.87 g/mol
LogP5.92
Rot. Bonds5

About 3-chloro-6-fluoro-N-[3-(pyridin-3-ylmethoxy)phenyl]-1-benzothiophene-2-carboxamide

3-chloro-6-fluoro-N-[3-(pyridin-3-ylmethoxy)phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 55804939) has the molecular formula C21H14ClFN2O2S and a molecular weight of 412.87 g/mol. Its IUPAC name is 3-chloro-6-fluoro-N-[3-(pyridin-3-ylmethoxy)phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-fluoro-N-[3-(pyridin-3-ylmethoxy)phenyl]-1-benzothiophene-2-carboxamide
PubChem CID55804939
Molecular FormulaC21H14ClFN2O2S
Molecular Weight412.87 g/mol
Exact Mass412.04
IUPAC Name3-chloro-6-fluoro-N-[3-(pyridin-3-ylmethoxy)phenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cccc(OCc2cccnc2)c1)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C21H14ClFN2O2S/c22-19-17-7-6-14(23)9-18(17)28-20(19)21(26)25-15-4-1-5-16(10-15)27-12-13-3-2-8-24-11-13/h1-11H,12H2,(H,25,26)
InChIKeyLBJGSJUODXNFBB-UHFFFAOYSA-N
XLogP5.92
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.87
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-fluorophenyl)methyl]-4-methyl-N-[3-(pyridin-3-ylmethoxy)phenyl]-1,3-thiazole-5-carboxamide
CID 55804818
N-(3-bromophenyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 26914051
methyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]benzoate
CID 993999
3-chloro-6-fluoro-N-(3-methylsulfanylphenyl)-1-benzothiophene-2-carboxamide
CID 2087791
3-chloro-6-fluoro-N-quinolin-8-yl-1-benzothiophene-2-carboxamide
CID 26123631
4-methylsulfanyl-N-[3-(pyridin-3-ylmethoxy)phenyl]benzamide
CID 78890950
3,4-diethoxy-N-[3-(pyridin-3-ylmethoxy)phenyl]benzamide
CID 60520684
3-chloro-N-[[3-(difluoromethoxy)phenyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 46081913
2-amino-2-methyl-N-[3-(pyridin-3-ylmethoxy)phenyl]propanamide;dihydrochloride
CID 119846147
3-chloro-6-fluoro-N-[[3-(phenylcarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 46475379
3,4-dichloro-N-[2-oxo-2-[3-(pyridin-3-ylmethoxy)anilino]ethyl]benzamide
CID 60520711
3-ethoxy-N-(3-fluorophenyl)-4-(pyridin-3-ylmethoxy)benzamide
CID 39111619

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-fluoro-N-[3-(pyridin-3-ylmethoxy)phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-fluoro-N-[3-(pyridin-3-ylmethoxy)phenyl]-1-benzothiophene-2-carboxamide (CID 55804939) is 3-chloro-6-fluoro-N-[3-(pyridin-3-ylmethoxy)phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-fluoro-N-[3-(pyridin-3-ylmethoxy)phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-fluoro-N-[3-(pyridin-3-ylmethoxy)phenyl]-1-benzothiophene-2-carboxamide is O=C(Nc1cccc(OCc2cccnc2)c1)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of 3-chloro-6-fluoro-N-[3-(pyridin-3-ylmethoxy)phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is LBJGSJUODXNFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN2O2S/c22-19-17-7-6-14(23)9-18(17)28-20(19)21(26)25-15-4-1-5-16(10-15)27-12-13-3-2-8-24-11-13/h1-11H,12H2,(H,25,26).
What are the key properties of 3-chloro-6-fluoro-N-[3-(pyridin-3-ylmethoxy)phenyl]-1-benzothiophene-2-carboxamide?
3-chloro-6-fluoro-N-[3-(pyridin-3-ylmethoxy)phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 412.87 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-fluoro-N-[3-(pyridin-3-ylmethoxy)phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55804939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).