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

C15H13ClO3S — CID 76918226

IUPAC3-[2-[(2-chlorophenyl)methoxymethyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccsc1COCc1ccccc1Cl
InChIInChI=1S/C15H13ClO3S/c16-13-4-2-1-3-12(13)9-19-10-14-11(7-8-20-14)5-6-15(17)18/h1-8H,9-10H2,(H,17,18)
InChIKeyIXYKDBBSMVFDCD-UHFFFAOYSA-N
MW308.79 g/mol
LogP4.22
Rot. Bonds6

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

3-[2-[(2-chlorophenyl)methoxymethyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 76918226) has the molecular formula C15H13ClO3S and a molecular weight of 308.79 g/mol. Its IUPAC name is 3-[2-[(2-chlorophenyl)methoxymethyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(2-chlorophenyl)methoxymethyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID76918226
Molecular FormulaC15H13ClO3S
Molecular Weight308.79 g/mol
Exact Mass308.03
IUPAC Name3-[2-[(2-chlorophenyl)methoxymethyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccsc1COCc1ccccc1Cl
InChIInChI=1S/C15H13ClO3S/c16-13-4-2-1-3-12(13)9-19-10-14-11(7-8-20-14)5-6-15(17)18/h1-8H,9-10H2,(H,17,18)
InChIKeyIXYKDBBSMVFDCD-UHFFFAOYSA-N
XLogP4.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-[(2-chlorophenyl)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)methyl-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917680
(E)-3-[2-(2,2-difluoroethoxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 82006090
(E)-3-[2-[(3-bromophenyl)methoxymethyl]thiophen-3-yl]prop-2-enoic acid
CID 82832113
3-[2-(butoxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 76918369
3-[2-[(2-ethoxyphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917718
3-[2-(hydroxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 76918255
(E)-3-(2-chlorophenyl)prop-2-enoic acid
CID 700642
(E)-3-[2-[(2-chlorophenyl)methoxy]-3-fluorophenyl]prop-2-enoic acid
CID 115956966
(Z)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 42309429
3-[2-[[(4-chlorophenyl)methyl-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918069
3-[2-(pyrazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 76918091
3-[2-[(2-oxo-1-pyridinyl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918043

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-chlorophenyl)methoxymethyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-[(2-chlorophenyl)methoxymethyl]thiophen-3-yl]prop-2-enoic acid (CID 76918226) is 3-[2-[(2-chlorophenyl)methoxymethyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[(2-chlorophenyl)methoxymethyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[(2-chlorophenyl)methoxymethyl]thiophen-3-yl]prop-2-enoic acid is O=C(O)C=Cc1ccsc1COCc1ccccc1Cl.
What is the InChIKey of 3-[2-[(2-chlorophenyl)methoxymethyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is IXYKDBBSMVFDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO3S/c16-13-4-2-1-3-12(13)9-19-10-14-11(7-8-20-14)5-6-15(17)18/h1-8H,9-10H2,(H,17,18).
What are the key properties of 3-[2-[(2-chlorophenyl)methoxymethyl]thiophen-3-yl]prop-2-enoic acid?
3-[2-[(2-chlorophenyl)methoxymethyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 308.79 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-chlorophenyl)methoxymethyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76918226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).