(2-methylphenyl) 3-thiophen-2-ylprop-2-enoate

C14H12O2S — CID 3428399

IUPAC(2-methylphenyl) 3-thiophen-2-ylprop-2-enoate
SMILESCc1ccccc1OC(=O)C=Cc1cccs1
InChIInChI=1S/C14H12O2S/c1-11-5-2-3-7-13(11)16-14(15)9-8-12-6-4-10-17-12/h2-10H,1H3
InChIKeyDEWGYQSCQMOKTK-UHFFFAOYSA-N
MW244.31 g/mol
LogP3.68
Rot. Bonds3

About (2-methylphenyl) 3-thiophen-2-ylprop-2-enoate

(2-methylphenyl) 3-thiophen-2-ylprop-2-enoate (PubChem CID 3428399) has the molecular formula C14H12O2S and a molecular weight of 244.31 g/mol. Its IUPAC name is (2-methylphenyl) 3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name(2-methylphenyl) 3-thiophen-2-ylprop-2-enoate
PubChem CID3428399
Molecular FormulaC14H12O2S
Molecular Weight244.31 g/mol
Exact Mass244.06
IUPAC Name(2-methylphenyl) 3-thiophen-2-ylprop-2-enoate
SMILESCc1ccccc1OC(=O)C=Cc1cccs1
InChIInChI=1S/C14H12O2S/c1-11-5-2-3-7-13(11)16-14(15)9-8-12-6-4-10-17-12/h2-10H,1H3
InChIKeyDEWGYQSCQMOKTK-UHFFFAOYSA-N
XLogP3.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl) 3-thiophen-2-ylprop-2-enoate
CID 4202391
(2-butan-2-ylphenyl) (E)-3-thiophen-2-ylprop-2-enoate
CID 6276153
(4-methoxyphenyl) (E)-3-thiophen-2-ylprop-2-enoate
CID 137442894
[(E)-3-thiophen-2-ylprop-2-enoyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 100994517
naphthalen-2-yl (E)-3-thiophen-2-ylprop-2-enoate
CID 8886119
(2-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 19177201
(2-methylphenyl) 3-methoxyprop-2-enoate
CID 57171911
(E)-N-(2-methylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 2146472
(3-acetylphenyl) (E)-3-thiophen-2-ylprop-2-enoate
CID 8840192
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8957166
(dimethylamino)methyl (Z)-3-thiophen-2-ylprop-2-enoate
CID 122223996
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-thiophen-2-ylprop-2-enoate
CID 3994895

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) 3-thiophen-2-ylprop-2-enoate?
The IUPAC name of (2-methylphenyl) 3-thiophen-2-ylprop-2-enoate (CID 3428399) is (2-methylphenyl) 3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for (2-methylphenyl) 3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for (2-methylphenyl) 3-thiophen-2-ylprop-2-enoate is Cc1ccccc1OC(=O)C=Cc1cccs1.
What is the InChIKey of (2-methylphenyl) 3-thiophen-2-ylprop-2-enoate?
The InChIKey is DEWGYQSCQMOKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2S/c1-11-5-2-3-7-13(11)16-14(15)9-8-12-6-4-10-17-12/h2-10H,1H3.
What are the key properties of (2-methylphenyl) 3-thiophen-2-ylprop-2-enoate?
(2-methylphenyl) 3-thiophen-2-ylprop-2-enoate has a molecular weight of 244.31 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) 3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 3428399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).