3-chloro-N-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide

C23H15ClF3NO3S — CID 2798404

IUPAC3-chloro-N-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccccc1Oc1ccc(C(F)(F)F)cc1NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C23H15ClF3NO3S/c1-30-17-7-3-4-8-18(17)31-16-11-10-13(23(25,26)27)12-15(16)28-22(29)21-20(24)14-6-2-5-9-19(14)32-21/h2-12H,1H3,(H,28,29)
InChIKeyVXNQIFDFOZELOS-UHFFFAOYSA-N
MW477.89 g/mol
LogP7.63
Rot. Bonds5

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

3-chloro-N-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 2798404) has the molecular formula C23H15ClF3NO3S and a molecular weight of 477.89 g/mol. Its IUPAC name is 3-chloro-N-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide
PubChem CID2798404
Molecular FormulaC23H15ClF3NO3S
Molecular Weight477.89 g/mol
Exact Mass477.04
IUPAC Name3-chloro-N-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccccc1Oc1ccc(C(F)(F)F)cc1NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C23H15ClF3NO3S/c1-30-17-7-3-4-8-18(17)31-16-11-10-13(23(25,26)27)12-15(16)28-22(29)21-20(24)14-6-2-5-9-19(14)32-21/h2-12H,1H3,(H,28,29)
InChIKeyVXNQIFDFOZELOS-UHFFFAOYSA-N
XLogP7.63
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.89
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide (CID 2798404) is 3-chloro-N-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide is COc1ccccc1Oc1ccc(C(F)(F)F)cc1NC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is VXNQIFDFOZELOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF3NO3S/c1-30-17-7-3-4-8-18(17)31-16-11-10-13(23(25,26)27)12-15(16)28-22(29)21-20(24)14-6-2-5-9-19(14)32-21/h2-12H,1H3,(H,28,29).
What are the key properties of 3-chloro-N-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 477.89 g/mol, XLogP of 7.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2798404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).