(E)-3-[3-bromo-4-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid

C14H11BrO3S — CID 55145814

IUPAC(E)-3-[3-bromo-4-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OCc2ccsc2)c(Br)c1
InChIInChI=1S/C14H11BrO3S/c15-12-7-10(2-4-14(16)17)1-3-13(12)18-8-11-5-6-19-9-11/h1-7,9H,8H2,(H,16,17)/b4-2+
InChIKeyLTQSKAQYTRDQJA-DUXPYHPUSA-N
MW339.21 g/mol
LogP4.19
Rot. Bonds5

About (E)-3-[3-bromo-4-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid

(E)-3-[3-bromo-4-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid (PubChem CID 55145814) has the molecular formula C14H11BrO3S and a molecular weight of 339.21 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-bromo-4-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid
PubChem CID55145814
Molecular FormulaC14H11BrO3S
Molecular Weight339.21 g/mol
Exact Mass337.96
IUPAC Name(E)-3-[3-bromo-4-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OCc2ccsc2)c(Br)c1
InChIInChI=1S/C14H11BrO3S/c15-12-7-10(2-4-14(16)17)1-3-13(12)18-8-11-5-6-19-9-11/h1-7,9H,8H2,(H,16,17)/b4-2+
InChIKeyLTQSKAQYTRDQJA-DUXPYHPUSA-N
XLogP4.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 54.19
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-[4-methoxy-3-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 43646383
3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid
CID 76997982
(E)-3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6272407
(E)-3-[3,5-dibromo-4-(2-thiophen-3-ylethoxy)phenyl]prop-2-enoic acid
CID 107739217
(E)-3-[5-fluoro-2-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 107699473
(E)-3-[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]prop-2-enoic acid
CID 115942970
(E)-3-(3-bromo-4-pentoxyphenyl)prop-2-enoic acid
CID 20986627
3-[3-bromo-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-enoic acid
CID 76983122
(E)-3-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]prop-2-enoic acid
CID 42203999
3-(4-acetyloxy-3-bromophenyl)prop-2-enoic acid
CID 123688299
3-[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20989484
(E)-3-[3-bromo-4-(2-ethylsulfanylethoxy)phenyl]prop-2-enoic acid
CID 113473838

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-4-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-bromo-4-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid (CID 55145814) is (E)-3-[3-bromo-4-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-bromo-4-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-bromo-4-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(OCc2ccsc2)c(Br)c1.
What is the InChIKey of (E)-3-[3-bromo-4-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid?
The InChIKey is LTQSKAQYTRDQJA-DUXPYHPUSA-N. The full InChI is InChI=1S/C14H11BrO3S/c15-12-7-10(2-4-14(16)17)1-3-13(12)18-8-11-5-6-19-9-11/h1-7,9H,8H2,(H,16,17)/b4-2+.
What are the key properties of (E)-3-[3-bromo-4-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid?
(E)-3-[3-bromo-4-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid has a molecular weight of 339.21 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-bromo-4-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 55145814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).