[5-phenyl-3-[prop-2-enyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]thiophen-2-yl] hydrogen carbonate

C23H18F3NO4S — CID 68796333

IUPAC[5-phenyl-3-[prop-2-enyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]thiophen-2-yl] hydrogen carbonate
SMILESC=CCN(C(=O)Cc1ccc(C(F)(F)F)cc1)c1cc(-c2ccccc2)sc1OC(=O)O
InChIInChI=1S/C23H18F3NO4S/c1-2-12-27(20(28)13-15-8-10-17(11-9-15)23(24,25)26)18-14-19(16-6-4-3-5-7-16)32-21(18)31-22(29)30/h2-11,14H,1,12-13H2,(H,29,30)
InChIKeyAHFNJNBIXVJRJX-UHFFFAOYSA-N
MW461.46 g/mol
LogP6.25
Rot. Bonds7

About [5-phenyl-3-[prop-2-enyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]thiophen-2-yl] hydrogen carbonate

[5-phenyl-3-[prop-2-enyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]thiophen-2-yl] hydrogen carbonate (PubChem CID 68796333) has the molecular formula C23H18F3NO4S and a molecular weight of 461.46 g/mol. Its IUPAC name is [5-phenyl-3-[prop-2-enyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]thiophen-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[5-phenyl-3-[prop-2-enyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]thiophen-2-yl] hydrogen carbonate
PubChem CID68796333
Molecular FormulaC23H18F3NO4S
Molecular Weight461.46 g/mol
Exact Mass461.09
IUPAC Name[5-phenyl-3-[prop-2-enyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]thiophen-2-yl] hydrogen carbonate
SMILESC=CCN(C(=O)Cc1ccc(C(F)(F)F)cc1)c1cc(-c2ccccc2)sc1OC(=O)O
InChIInChI=1S/C23H18F3NO4S/c1-2-12-27(20(28)13-15-8-10-17(11-9-15)23(24,25)26)18-14-19(16-6-4-3-5-7-16)32-21(18)31-22(29)30/h2-11,14H,1,12-13H2,(H,29,30)
InChIKeyAHFNJNBIXVJRJX-UHFFFAOYSA-N
XLogP6.25
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.46
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [5-phenyl-3-[prop-2-enyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]thiophen-2-yl] hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-phenyl-3-[prop-2-enyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]thiophen-2-yl] hydrogen carbonate?
The IUPAC name of [5-phenyl-3-[prop-2-enyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]thiophen-2-yl] hydrogen carbonate (CID 68796333) is [5-phenyl-3-[prop-2-enyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]thiophen-2-yl] hydrogen carbonate.
What is the SMILES notation for [5-phenyl-3-[prop-2-enyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]thiophen-2-yl] hydrogen carbonate?
The canonical SMILES for [5-phenyl-3-[prop-2-enyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]thiophen-2-yl] hydrogen carbonate is C=CCN(C(=O)Cc1ccc(C(F)(F)F)cc1)c1cc(-c2ccccc2)sc1OC(=O)O.
What is the InChIKey of [5-phenyl-3-[prop-2-enyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]thiophen-2-yl] hydrogen carbonate?
The InChIKey is AHFNJNBIXVJRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3NO4S/c1-2-12-27(20(28)13-15-8-10-17(11-9-15)23(24,25)26)18-14-19(16-6-4-3-5-7-16)32-21(18)31-22(29)30/h2-11,14H,1,12-13H2,(H,29,30).
What are the key properties of [5-phenyl-3-[prop-2-enyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]thiophen-2-yl] hydrogen carbonate?
[5-phenyl-3-[prop-2-enyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]thiophen-2-yl] hydrogen carbonate has a molecular weight of 461.46 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-phenyl-3-[prop-2-enyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]thiophen-2-yl] hydrogen carbonate is sourced from PubChem (CID 68796333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).