(E)-3-(3-methylthiophen-2-yl)-2-phenylprop-2-enoic acid

C14H12O2S — CID 51031629

IUPAC(E)-3-(3-methylthiophen-2-yl)-2-phenylprop-2-enoic acid
SMILESCc1ccsc1/C=C(/C(=O)O)c1ccccc1
InChIInChI=1S/C14H12O2S/c1-10-7-8-17-13(10)9-12(14(15)16)11-5-3-2-4-6-11/h2-9H,1H3,(H,15,16)/b12-9+
InChIKeyRLIAPFNUSGTKTF-FMIVXFBMSA-N
MW244.32 g/mol
LogP3.68
Rot. Bonds3

About (E)-3-(3-methylthiophen-2-yl)-2-phenylprop-2-enoic acid

(E)-3-(3-methylthiophen-2-yl)-2-phenylprop-2-enoic acid (PubChem CID 51031629) has the molecular formula C14H12O2S and a molecular weight of 244.32 g/mol. Its IUPAC name is (E)-3-(3-methylthiophen-2-yl)-2-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-methylthiophen-2-yl)-2-phenylprop-2-enoic acid
PubChem CID51031629
Molecular FormulaC14H12O2S
Molecular Weight244.32 g/mol
Exact Mass244.06
IUPAC Name(E)-3-(3-methylthiophen-2-yl)-2-phenylprop-2-enoic acid
SMILESCc1ccsc1/C=C(/C(=O)O)c1ccccc1
InChIInChI=1S/C14H12O2S/c1-10-7-8-17-13(10)9-12(14(15)16)11-5-3-2-4-6-11/h2-9H,1H3,(H,15,16)/b12-9+
InChIKeyRLIAPFNUSGTKTF-FMIVXFBMSA-N
XLogP3.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methylthiophen-2-yl)-2-phenylprop-2-enoic acid?
The IUPAC name of (E)-3-(3-methylthiophen-2-yl)-2-phenylprop-2-enoic acid (CID 51031629) is (E)-3-(3-methylthiophen-2-yl)-2-phenylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-methylthiophen-2-yl)-2-phenylprop-2-enoic acid?
The canonical SMILES for (E)-3-(3-methylthiophen-2-yl)-2-phenylprop-2-enoic acid is Cc1ccsc1/C=C(/C(=O)O)c1ccccc1.
What is the InChIKey of (E)-3-(3-methylthiophen-2-yl)-2-phenylprop-2-enoic acid?
The InChIKey is RLIAPFNUSGTKTF-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H12O2S/c1-10-7-8-17-13(10)9-12(14(15)16)11-5-3-2-4-6-11/h2-9H,1H3,(H,15,16)/b12-9+.
What are the key properties of (E)-3-(3-methylthiophen-2-yl)-2-phenylprop-2-enoic acid?
(E)-3-(3-methylthiophen-2-yl)-2-phenylprop-2-enoic acid has a molecular weight of 244.32 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methylthiophen-2-yl)-2-phenylprop-2-enoic acid is sourced from PubChem (CID 51031629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).