3-chloro-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-methoxy-1-benzothiophene-2-carboxamide

C18H12ClF4NO2S — CID 46081904

IUPAC3-chloro-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-methoxy-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2sc(C(=O)NCc3cccc(C(F)(F)F)c3F)c(Cl)c2c1
InChIInChI=1S/C18H12ClF4NO2S/c1-26-10-5-6-13-11(7-10)14(19)16(27-13)17(25)24-8-9-3-2-4-12(15(9)20)18(21,22)23/h2-7H,8H2,1H3,(H,24,25)
InChIKeyQOCCPYQLQDKLHU-UHFFFAOYSA-N
MW417.81 g/mol
LogP5.65
Rot. Bonds4

About 3-chloro-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-methoxy-1-benzothiophene-2-carboxamide

3-chloro-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-methoxy-1-benzothiophene-2-carboxamide (PubChem CID 46081904) has the molecular formula C18H12ClF4NO2S and a molecular weight of 417.81 g/mol. Its IUPAC name is 3-chloro-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-methoxy-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-methoxy-1-benzothiophene-2-carboxamide
PubChem CID46081904
Molecular FormulaC18H12ClF4NO2S
Molecular Weight417.81 g/mol
Exact Mass417.02
IUPAC Name3-chloro-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-methoxy-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2sc(C(=O)NCc3cccc(C(F)(F)F)c3F)c(Cl)c2c1
InChIInChI=1S/C18H12ClF4NO2S/c1-26-10-5-6-13-11(7-10)14(19)16(27-13)17(25)24-8-9-3-2-4-12(15(9)20)18(21,22)23/h2-7H,8H2,1H3,(H,24,25)
InChIKeyQOCCPYQLQDKLHU-UHFFFAOYSA-N
XLogP5.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.81
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-methoxy-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-methoxy-1-benzothiophene-2-carboxamide (CID 46081904) is 3-chloro-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-methoxy-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-methoxy-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-methoxy-1-benzothiophene-2-carboxamide is COc1ccc2sc(C(=O)NCc3cccc(C(F)(F)F)c3F)c(Cl)c2c1.
What is the InChIKey of 3-chloro-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-methoxy-1-benzothiophene-2-carboxamide?
The InChIKey is QOCCPYQLQDKLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF4NO2S/c1-26-10-5-6-13-11(7-10)14(19)16(27-13)17(25)24-8-9-3-2-4-12(15(9)20)18(21,22)23/h2-7H,8H2,1H3,(H,24,25).
What are the key properties of 3-chloro-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-methoxy-1-benzothiophene-2-carboxamide?
3-chloro-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-methoxy-1-benzothiophene-2-carboxamide has a molecular weight of 417.81 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-methoxy-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 46081904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).