3-hydroxy-N,N-bis[(E)-2-phenylethenyl]-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide

C26H18F3NO2S — CID 54680215

IUPAC3-hydroxy-N,N-bis[(E)-2-phenylethenyl]-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide
SMILESO=C(c1sc2ccc(C(F)(F)F)cc2c1O)N(/C=C/c1ccccc1)/C=C/c1ccccc1
InChIInChI=1S/C26H18F3NO2S/c27-26(28,29)20-11-12-22-21(17-20)23(31)24(33-22)25(32)30(15-13-18-7-3-1-4-8-18)16-14-19-9-5-2-6-10-19/h1-17,31H/b15-13+,16-14+
InChIKeyICSWBYGXUWYBDO-WXUKJITCSA-N
MW465.50 g/mol
LogP7.41
Rot. Bonds5

About 3-hydroxy-N,N-bis[(E)-2-phenylethenyl]-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide

3-hydroxy-N,N-bis[(E)-2-phenylethenyl]-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide (PubChem CID 54680215) has the molecular formula C26H18F3NO2S and a molecular weight of 465.50 g/mol. Its IUPAC name is 3-hydroxy-N,N-bis[(E)-2-phenylethenyl]-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-hydroxy-N,N-bis[(E)-2-phenylethenyl]-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide
PubChem CID54680215
Molecular FormulaC26H18F3NO2S
Molecular Weight465.50 g/mol
Exact Mass465.10
IUPAC Name3-hydroxy-N,N-bis[(E)-2-phenylethenyl]-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide
SMILESO=C(c1sc2ccc(C(F)(F)F)cc2c1O)N(/C=C/c1ccccc1)/C=C/c1ccccc1
InChIInChI=1S/C26H18F3NO2S/c27-26(28,29)20-11-12-22-21(17-20)23(31)24(33-22)25(32)30(15-13-18-7-3-1-4-8-18)16-14-19-9-5-2-6-10-19/h1-17,31H/b15-13+,16-14+
InChIKeyICSWBYGXUWYBDO-WXUKJITCSA-N
XLogP7.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.50
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N,N-bis[(E)-2-phenylethenyl]-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-hydroxy-N,N-bis[(E)-2-phenylethenyl]-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide (CID 54680215) is 3-hydroxy-N,N-bis[(E)-2-phenylethenyl]-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-hydroxy-N,N-bis[(E)-2-phenylethenyl]-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-hydroxy-N,N-bis[(E)-2-phenylethenyl]-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide is O=C(c1sc2ccc(C(F)(F)F)cc2c1O)N(/C=C/c1ccccc1)/C=C/c1ccccc1.
What is the InChIKey of 3-hydroxy-N,N-bis[(E)-2-phenylethenyl]-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is ICSWBYGXUWYBDO-WXUKJITCSA-N. The full InChI is InChI=1S/C26H18F3NO2S/c27-26(28,29)20-11-12-22-21(17-20)23(31)24(33-22)25(32)30(15-13-18-7-3-1-4-8-18)16-14-19-9-5-2-6-10-19/h1-17,31H/b15-13+,16-14+.
What are the key properties of 3-hydroxy-N,N-bis[(E)-2-phenylethenyl]-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
3-hydroxy-N,N-bis[(E)-2-phenylethenyl]-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 465.50 g/mol, XLogP of 7.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N,N-bis[(E)-2-phenylethenyl]-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 54680215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).