3-chloro-N-[[3-(difluoromethoxy)phenyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide

C17H11ClF3NO2S — CID 46081913

IUPAC3-chloro-N-[[3-(difluoromethoxy)phenyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1cccc(OC(F)F)c1)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C17H11ClF3NO2S/c18-14-12-5-4-10(19)7-13(12)25-15(14)16(23)22-8-9-2-1-3-11(6-9)24-17(20)21/h1-7,17H,8H2,(H,22,23)
InChIKeyFCDITBSOOZWNOD-UHFFFAOYSA-N
MW385.79 g/mol
LogP5.23
Rot. Bonds5

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

3-chloro-N-[[3-(difluoromethoxy)phenyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 46081913) has the molecular formula C17H11ClF3NO2S and a molecular weight of 385.79 g/mol. Its IUPAC name is 3-chloro-N-[[3-(difluoromethoxy)phenyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[[3-(difluoromethoxy)phenyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide
PubChem CID46081913
Molecular FormulaC17H11ClF3NO2S
Molecular Weight385.79 g/mol
Exact Mass385.02
IUPAC Name3-chloro-N-[[3-(difluoromethoxy)phenyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1cccc(OC(F)F)c1)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C17H11ClF3NO2S/c18-14-12-5-4-10(19)7-13(12)25-15(14)16(23)22-8-9-2-1-3-11(6-9)24-17(20)21/h1-7,17H,8H2,(H,22,23)
InChIKeyFCDITBSOOZWNOD-UHFFFAOYSA-N
XLogP5.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.79
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-6-fluoro-N-[(4-phenoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 46081901
3-chloro-6-fluoro-N-[[3-(phenylcarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 46475379
[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-N-(2-chloroprop-2-enyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 115636901
3-chloro-6-fluoro-N-prop-2-ynyl-1-benzothiophene-2-carboxamide
CID 18110036
3-chloro-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 55890853
N-(3-amino-2-hydroxy-3-oxopropyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 106164712
1-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propan-2-yl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 4574974
3-chloro-6-fluoro-N-[3-(pyridin-3-ylmethoxy)phenyl]-1-benzothiophene-2-carboxamide
CID 55804939
[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino] 2,6-difluorobenzoate
CID 5114852
N-benzyl-3-chloro-1-benzothiophene-2-carboxamide
CID 675718

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[3-(difluoromethoxy)phenyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[[3-(difluoromethoxy)phenyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide (CID 46081913) is 3-chloro-N-[[3-(difluoromethoxy)phenyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[[3-(difluoromethoxy)phenyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[[3-(difluoromethoxy)phenyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide is O=C(NCc1cccc(OC(F)F)c1)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of 3-chloro-N-[[3-(difluoromethoxy)phenyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is FCDITBSOOZWNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3NO2S/c18-14-12-5-4-10(19)7-13(12)25-15(14)16(23)22-8-9-2-1-3-11(6-9)24-17(20)21/h1-7,17H,8H2,(H,22,23).
What are the key properties of 3-chloro-N-[[3-(difluoromethoxy)phenyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide?
3-chloro-N-[[3-(difluoromethoxy)phenyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 385.79 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[3-(difluoromethoxy)phenyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 46081913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).