(E)-3-[2-[(3-bromophenyl)methoxymethyl]thiophen-3-yl]prop-2-enoic acid

C15H13BrO3S — CID 82832113

IUPAC(E)-3-[2-[(3-bromophenyl)methoxymethyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccsc1COCc1cccc(Br)c1
InChIInChI=1S/C15H13BrO3S/c16-13-3-1-2-11(8-13)9-19-10-14-12(6-7-20-14)4-5-15(17)18/h1-8H,9-10H2,(H,17,18)/b5-4+
InChIKeyGQKHKMOAXKDZQS-SNAWJCMRSA-N
MW353.24 g/mol
LogP4.33
Rot. Bonds6

About (E)-3-[2-[(3-bromophenyl)methoxymethyl]thiophen-3-yl]prop-2-enoic acid

(E)-3-[2-[(3-bromophenyl)methoxymethyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 82832113) has the molecular formula C15H13BrO3S and a molecular weight of 353.24 g/mol. Its IUPAC name is (E)-3-[2-[(3-bromophenyl)methoxymethyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(3-bromophenyl)methoxymethyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID82832113
Molecular FormulaC15H13BrO3S
Molecular Weight353.24 g/mol
Exact Mass351.98
IUPAC Name(E)-3-[2-[(3-bromophenyl)methoxymethyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccsc1COCc1cccc(Br)c1
InChIInChI=1S/C15H13BrO3S/c16-13-3-1-2-11(8-13)9-19-10-14-12(6-7-20-14)4-5-15(17)18/h1-8H,9-10H2,(H,17,18)/b5-4+
InChIKeyGQKHKMOAXKDZQS-SNAWJCMRSA-N
XLogP4.33
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 ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[2-[(3-bromophenyl)methoxymethyl]thiophen-3-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

Related Compounds

3-[2-[(2-chlorophenyl)methoxymethyl]thiophen-3-yl]prop-2-enoic acid
CID 76918226
(E)-3-[2-(2,2-difluoroethoxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 82006090
3-[2-(butoxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 76918369
3-[2-(hydroxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 76918255
3-[2-[(2-ethoxyphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917718
2-[4-[(3-bromophenyl)methoxymethyl]phenyl]acetic acid
CID 105345017
(E)-3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 42311469
(E)-3-[2-[(3-fluoro-4-methylphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid
CID 107170226
3-[2-(pyrazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 76918091
3-[(3-bromophenyl)methyl-methylamino]prop-2-enoic acid
CID 79896324
3-[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 76997960
(E)-3-[3-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-enoic acid
CID 82958307

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(3-bromophenyl)methoxymethyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(3-bromophenyl)methoxymethyl]thiophen-3-yl]prop-2-enoic acid (CID 82832113) is (E)-3-[2-[(3-bromophenyl)methoxymethyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(3-bromophenyl)methoxymethyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(3-bromophenyl)methoxymethyl]thiophen-3-yl]prop-2-enoic acid is O=C(O)/C=C/c1ccsc1COCc1cccc(Br)c1.
What is the InChIKey of (E)-3-[2-[(3-bromophenyl)methoxymethyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is GQKHKMOAXKDZQS-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H13BrO3S/c16-13-3-1-2-11(8-13)9-19-10-14-12(6-7-20-14)4-5-15(17)18/h1-8H,9-10H2,(H,17,18)/b5-4+.
What are the key properties of (E)-3-[2-[(3-bromophenyl)methoxymethyl]thiophen-3-yl]prop-2-enoic acid?
(E)-3-[2-[(3-bromophenyl)methoxymethyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 353.24 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(3-bromophenyl)methoxymethyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 82832113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).