3-chloro-N-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-1-benzothiophene-2-carboxamide

C19H14ClF3N2O2S — CID 24983220

IUPAC3-chloro-N-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-1-benzothiophene-2-carboxamide
SMILESO=C(CNC(=O)c1sc2ccccc2c1Cl)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H14ClF3N2O2S/c20-16-13-6-1-2-7-14(13)28-17(16)18(27)25-10-15(26)24-9-11-4-3-5-12(8-11)19(21,22)23/h1-8H,9-10H2,(H,24,26)(H,25,27)
InChIKeyXVZUSTOPCFWBJV-UHFFFAOYSA-N
MW426.85 g/mol
LogP4.62
Rot. Bonds5

About 3-chloro-N-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 24983220) has the molecular formula C19H14ClF3N2O2S and a molecular weight of 426.85 g/mol. Its IUPAC name is 3-chloro-N-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-1-benzothiophene-2-carboxamide
PubChem CID24983220
Molecular FormulaC19H14ClF3N2O2S
Molecular Weight426.85 g/mol
Exact Mass426.04
IUPAC Name3-chloro-N-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-1-benzothiophene-2-carboxamide
SMILESO=C(CNC(=O)c1sc2ccccc2c1Cl)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H14ClF3N2O2S/c20-16-13-6-1-2-7-14(13)28-17(16)18(27)25-10-15(26)24-9-11-4-3-5-12(8-11)19(21,22)23/h1-8H,9-10H2,(H,24,26)(H,25,27)
InChIKeyXVZUSTOPCFWBJV-UHFFFAOYSA-N
XLogP4.62
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.85
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-1-benzothiophene-2-carboxamide (CID 24983220) is 3-chloro-N-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-1-benzothiophene-2-carboxamide is O=C(CNC(=O)c1sc2ccccc2c1Cl)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-chloro-N-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is XVZUSTOPCFWBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N2O2S/c20-16-13-6-1-2-7-14(13)28-17(16)18(27)25-10-15(26)24-9-11-4-3-5-12(8-11)19(21,22)23/h1-8H,9-10H2,(H,24,26)(H,25,27).
What are the key properties of 3-chloro-N-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 426.85 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24983220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).