(E)-3-[5-(5-bromo-2-fluorophenyl)thiophen-2-yl]prop-2-enoic acid

C13H8BrFO2S — CID 43555989

IUPAC(E)-3-[5-(5-bromo-2-fluorophenyl)thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2cc(Br)ccc2F)s1
InChIInChI=1S/C13H8BrFO2S/c14-8-1-4-11(15)10(7-8)12-5-2-9(18-12)3-6-13(16)17/h1-7H,(H,16,17)/b6-3+
InChIKeyFPIHTNNXKUJDJZ-ZZXKWVIFSA-N
MW327.17 g/mol
LogP4.41
Rot. Bonds3

About (E)-3-[5-(5-bromo-2-fluorophenyl)thiophen-2-yl]prop-2-enoic acid

(E)-3-[5-(5-bromo-2-fluorophenyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 43555989) has the molecular formula C13H8BrFO2S and a molecular weight of 327.17 g/mol. Its IUPAC name is (E)-3-[5-(5-bromo-2-fluorophenyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(5-bromo-2-fluorophenyl)thiophen-2-yl]prop-2-enoic acid
PubChem CID43555989
Molecular FormulaC13H8BrFO2S
Molecular Weight327.17 g/mol
Exact Mass325.94
IUPAC Name(E)-3-[5-(5-bromo-2-fluorophenyl)thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2cc(Br)ccc2F)s1
InChIInChI=1S/C13H8BrFO2S/c14-8-1-4-11(15)10(7-8)12-5-2-9(18-12)3-6-13(16)17/h1-7H,(H,16,17)/b6-3+
InChIKeyFPIHTNNXKUJDJZ-ZZXKWVIFSA-N
XLogP4.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-[5-(5-bromo-2-fluorophenyl)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)-3-[5-(5-bromo-2-fluorophenyl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(5-bromo-2-fluorophenyl)thiophen-2-yl]prop-2-enoic acid (CID 43555989) is (E)-3-[5-(5-bromo-2-fluorophenyl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(5-bromo-2-fluorophenyl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(5-bromo-2-fluorophenyl)thiophen-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(-c2cc(Br)ccc2F)s1.
What is the InChIKey of (E)-3-[5-(5-bromo-2-fluorophenyl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is FPIHTNNXKUJDJZ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H8BrFO2S/c14-8-1-4-11(15)10(7-8)12-5-2-9(18-12)3-6-13(16)17/h1-7H,(H,16,17)/b6-3+.
What are the key properties of (E)-3-[5-(5-bromo-2-fluorophenyl)thiophen-2-yl]prop-2-enoic acid?
(E)-3-[5-(5-bromo-2-fluorophenyl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 327.17 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(5-bromo-2-fluorophenyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 43555989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).