3-(2-chlorothiophen-3-yl)prop-2-enoic acid

C7H5ClO2S — CID 72727487

IUPAC3-(2-chlorothiophen-3-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1ccsc1Cl
InChIInChI=1S/C7H5ClO2S/c8-7-5(3-4-11-7)1-2-6(9)10/h1-4H,(H,9,10)
InChIKeyAEHZJQFJUISAHB-UHFFFAOYSA-N
MW188.63 g/mol
LogP2.50
Rot. Bonds2

About 3-(2-chlorothiophen-3-yl)prop-2-enoic acid

3-(2-chlorothiophen-3-yl)prop-2-enoic acid (PubChem CID 72727487) has the molecular formula C7H5ClO2S and a molecular weight of 188.63 g/mol. Its IUPAC name is 3-(2-chlorothiophen-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2-chlorothiophen-3-yl)prop-2-enoic acid
PubChem CID72727487
Molecular FormulaC7H5ClO2S
Molecular Weight188.63 g/mol
Exact Mass187.97
IUPAC Name3-(2-chlorothiophen-3-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1ccsc1Cl
InChIInChI=1S/C7H5ClO2S/c8-7-5(3-4-11-7)1-2-6(9)10/h1-4H,(H,9,10)
InChIKeyAEHZJQFJUISAHB-UHFFFAOYSA-N
XLogP2.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.63
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(2-chlorothiophen-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

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorothiophen-3-yl)prop-2-enoic acid?
The IUPAC name of 3-(2-chlorothiophen-3-yl)prop-2-enoic acid (CID 72727487) is 3-(2-chlorothiophen-3-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(2-chlorothiophen-3-yl)prop-2-enoic acid?
The canonical SMILES for 3-(2-chlorothiophen-3-yl)prop-2-enoic acid is O=C(O)C=Cc1ccsc1Cl.
What is the InChIKey of 3-(2-chlorothiophen-3-yl)prop-2-enoic acid?
The InChIKey is AEHZJQFJUISAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClO2S/c8-7-5(3-4-11-7)1-2-6(9)10/h1-4H,(H,9,10).
What are the key properties of 3-(2-chlorothiophen-3-yl)prop-2-enoic acid?
3-(2-chlorothiophen-3-yl)prop-2-enoic acid has a molecular weight of 188.63 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorothiophen-3-yl)prop-2-enoic acid is sourced from PubChem (CID 72727487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).