3-[5-bromo-2-(2-thiophen-2-ylethoxy)phenyl]prop-2-enoic acid

C15H13BrO3S — CID 76975003

IUPAC3-[5-bromo-2-(2-thiophen-2-ylethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(Br)ccc1OCCc1cccs1
InChIInChI=1S/C15H13BrO3S/c16-12-4-5-14(11(10-12)3-6-15(17)18)19-8-7-13-2-1-9-20-13/h1-6,9-10H,7-8H2,(H,17,18)
InChIKeyUFMGLRWVDGTZMX-UHFFFAOYSA-N
MW353.24 g/mol
LogP4.23
Rot. Bonds6

About 3-[5-bromo-2-(2-thiophen-2-ylethoxy)phenyl]prop-2-enoic acid

3-[5-bromo-2-(2-thiophen-2-ylethoxy)phenyl]prop-2-enoic acid (PubChem CID 76975003) has the molecular formula C15H13BrO3S and a molecular weight of 353.24 g/mol. Its IUPAC name is 3-[5-bromo-2-(2-thiophen-2-ylethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-bromo-2-(2-thiophen-2-ylethoxy)phenyl]prop-2-enoic acid
PubChem CID76975003
Molecular FormulaC15H13BrO3S
Molecular Weight353.24 g/mol
Exact Mass351.98
IUPAC Name3-[5-bromo-2-(2-thiophen-2-ylethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(Br)ccc1OCCc1cccs1
InChIInChI=1S/C15H13BrO3S/c16-12-4-5-14(11(10-12)3-6-15(17)18)19-8-7-13-2-1-9-20-13/h1-6,9-10H,7-8H2,(H,17,18)
InChIKeyUFMGLRWVDGTZMX-UHFFFAOYSA-N
XLogP4.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid
CID 103003827
3-[5-bromo-2-[2-(4-fluorophenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20986079
(E)-3-(5-bromo-2-methoxyphenyl)-N-methyl-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 38737797
3-[5-bromo-2-(3-ethoxypropoxy)phenyl]prop-2-enoic acid
CID 77058113
(E)-3-[5-bromo-2-(2-ethylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 43807972
3-[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20991576
(E)-3-[2-chloro-6-(2-thiophen-2-ylethoxy)phenyl]prop-2-enoic acid
CID 114321202
(E)-3-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid
CID 29018109
(E)-3-[5-bromo-2-[3-(2-methoxyethoxy)propoxy]phenyl]prop-2-enoic acid
CID 103410476
(E)-3-[5-bromo-2-(4-cyanobutoxy)phenyl]prop-2-enoic acid
CID 109374510
(Z)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 42309429
(E)-3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 42311469

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-(2-thiophen-2-ylethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-bromo-2-(2-thiophen-2-ylethoxy)phenyl]prop-2-enoic acid (CID 76975003) is 3-[5-bromo-2-(2-thiophen-2-ylethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-bromo-2-(2-thiophen-2-ylethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-bromo-2-(2-thiophen-2-ylethoxy)phenyl]prop-2-enoic acid is O=C(O)C=Cc1cc(Br)ccc1OCCc1cccs1.
What is the InChIKey of 3-[5-bromo-2-(2-thiophen-2-ylethoxy)phenyl]prop-2-enoic acid?
The InChIKey is UFMGLRWVDGTZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO3S/c16-12-4-5-14(11(10-12)3-6-15(17)18)19-8-7-13-2-1-9-20-13/h1-6,9-10H,7-8H2,(H,17,18).
What are the key properties of 3-[5-bromo-2-(2-thiophen-2-ylethoxy)phenyl]prop-2-enoic acid?
3-[5-bromo-2-(2-thiophen-2-ylethoxy)phenyl]prop-2-enoic acid has a molecular weight of 353.24 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-(2-thiophen-2-ylethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76975003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).