(E)-2-benzamido-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-enoic acid

C21H14F3NO3S — CID 22148408

IUPAC(E)-2-benzamido-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)/C(=C\c1cc(-c2ccccc2)c(C(F)(F)F)s1)NC(=O)c1ccccc1
InChIInChI=1S/C21H14F3NO3S/c22-21(23,24)18-16(13-7-3-1-4-8-13)11-15(29-18)12-17(20(27)28)25-19(26)14-9-5-2-6-10-14/h1-12H,(H,25,26)(H,27,28)/b17-12+
InChIKeyIVXSBJAKDHWUJG-SFQUDFHCSA-N
MW417.41 g/mol
LogP5.29
Rot. Bonds5

About (E)-2-benzamido-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-enoic acid

(E)-2-benzamido-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 22148408) has the molecular formula C21H14F3NO3S and a molecular weight of 417.41 g/mol. Its IUPAC name is (E)-2-benzamido-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-benzamido-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-enoic acid
PubChem CID22148408
Molecular FormulaC21H14F3NO3S
Molecular Weight417.41 g/mol
Exact Mass417.06
IUPAC Name(E)-2-benzamido-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)/C(=C\c1cc(-c2ccccc2)c(C(F)(F)F)s1)NC(=O)c1ccccc1
InChIInChI=1S/C21H14F3NO3S/c22-21(23,24)18-16(13-7-3-1-4-8-13)11-15(29-18)12-17(20(27)28)25-19(26)14-9-5-2-6-10-14/h1-12H,(H,25,26)(H,27,28)/b17-12+
InChIKeyIVXSBJAKDHWUJG-SFQUDFHCSA-N
XLogP5.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.41
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-benzamido-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-enoic acid 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 (E)-2-benzamido-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-benzamido-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-enoic acid (CID 22148408) is (E)-2-benzamido-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-benzamido-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-benzamido-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-enoic acid is O=C(O)/C(=C\c1cc(-c2ccccc2)c(C(F)(F)F)s1)NC(=O)c1ccccc1.
What is the InChIKey of (E)-2-benzamido-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is IVXSBJAKDHWUJG-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H14F3NO3S/c22-21(23,24)18-16(13-7-3-1-4-8-13)11-15(29-18)12-17(20(27)28)25-19(26)14-9-5-2-6-10-14/h1-12H,(H,25,26)(H,27,28)/b17-12+.
What are the key properties of (E)-2-benzamido-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-enoic acid?
(E)-2-benzamido-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 417.41 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzamido-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 22148408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).