(E)-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1-thiophen-2-ylprop-2-en-1-one

C18H11F3OS2 — CID 5370229

IUPAC(E)-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cc(-c2ccccc2)c(C(F)(F)F)s1)c1cccs1
InChIInChI=1S/C18H11F3OS2/c19-18(20,21)17-14(12-5-2-1-3-6-12)11-13(24-17)8-9-15(22)16-7-4-10-23-16/h1-11H/b9-8+
InChIKeyTTWUTBKSVLMVSU-CMDGGOBGSA-N
MW364.41 g/mol
LogP6.39
Rot. Bonds4

About (E)-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1-thiophen-2-ylprop-2-en-1-one

(E)-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1-thiophen-2-ylprop-2-en-1-one (PubChem CID 5370229) has the molecular formula C18H11F3OS2 and a molecular weight of 364.41 g/mol. Its IUPAC name is (E)-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1-thiophen-2-ylprop-2-en-1-one
PubChem CID5370229
Molecular FormulaC18H11F3OS2
Molecular Weight364.41 g/mol
Exact Mass364.02
IUPAC Name(E)-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cc(-c2ccccc2)c(C(F)(F)F)s1)c1cccs1
InChIInChI=1S/C18H11F3OS2/c19-18(20,21)17-14(12-5-2-1-3-6-12)11-13(24-17)8-9-15(22)16-7-4-10-23-16/h1-11H/b9-8+
InChIKeyTTWUTBKSVLMVSU-CMDGGOBGSA-N
XLogP6.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.41
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1-thiophen-2-ylprop-2-en-1-one (CID 5370229) is (E)-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1cc(-c2ccccc2)c(C(F)(F)F)s1)c1cccs1.
What is the InChIKey of (E)-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1-thiophen-2-ylprop-2-en-1-one?
The InChIKey is TTWUTBKSVLMVSU-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H11F3OS2/c19-18(20,21)17-14(12-5-2-1-3-6-12)11-13(24-17)8-9-15(22)16-7-4-10-23-16/h1-11H/b9-8+.
What are the key properties of (E)-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1-thiophen-2-ylprop-2-en-1-one?
(E)-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1-thiophen-2-ylprop-2-en-1-one has a molecular weight of 364.41 g/mol, XLogP of 6.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 5370229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).