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

C14H12O2S — CID 4202391

IUPAC(4-methylphenyl) 3-thiophen-2-ylprop-2-enoate
SMILESCc1ccc(OC(=O)C=Cc2cccs2)cc1
InChIInChI=1S/C14H12O2S/c1-11-4-6-12(7-5-11)16-14(15)9-8-13-3-2-10-17-13/h2-10H,1H3
InChIKeyKAWYZKZLCVYRQM-UHFFFAOYSA-N
MW244.31 g/mol
LogP3.68
Rot. Bonds3

About (4-methylphenyl) 3-thiophen-2-ylprop-2-enoate

(4-methylphenyl) 3-thiophen-2-ylprop-2-enoate (PubChem CID 4202391) has the molecular formula C14H12O2S and a molecular weight of 244.31 g/mol. Its IUPAC name is (4-methylphenyl) 3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name(4-methylphenyl) 3-thiophen-2-ylprop-2-enoate
PubChem CID4202391
Molecular FormulaC14H12O2S
Molecular Weight244.31 g/mol
Exact Mass244.06
IUPAC Name(4-methylphenyl) 3-thiophen-2-ylprop-2-enoate
SMILESCc1ccc(OC(=O)C=Cc2cccs2)cc1
InChIInChI=1S/C14H12O2S/c1-11-4-6-12(7-5-11)16-14(15)9-8-13-3-2-10-17-13/h2-10H,1H3
InChIKeyKAWYZKZLCVYRQM-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-methoxyphenyl) (E)-3-thiophen-2-ylprop-2-enoate
CID 137442894
naphthalen-2-yl (E)-3-thiophen-2-ylprop-2-enoate
CID 8886119
(2-methylphenyl) 3-thiophen-2-ylprop-2-enoate
CID 3428399
[(E)-3-thiophen-2-ylprop-2-enoyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 100994517
(3-acetylphenyl) (E)-3-thiophen-2-ylprop-2-enoate
CID 8840192
ethane;[4-[3-(4-methylphenyl)prop-2-enoyloxy]phenyl] 3-(4-methylphenyl)prop-2-enoate
CID 123696763
[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3-thiophen-2-ylprop-2-enoate
CID 4813559
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8648465
(dimethylamino)methyl (Z)-3-thiophen-2-ylprop-2-enoate
CID 122223996
N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 5208265
(4-phenylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 6275541
[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 (4-methylphenyl) 3-thiophen-2-ylprop-2-enoate?
The IUPAC name of (4-methylphenyl) 3-thiophen-2-ylprop-2-enoate (CID 4202391) is (4-methylphenyl) 3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for (4-methylphenyl) 3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for (4-methylphenyl) 3-thiophen-2-ylprop-2-enoate is Cc1ccc(OC(=O)C=Cc2cccs2)cc1.
What is the InChIKey of (4-methylphenyl) 3-thiophen-2-ylprop-2-enoate?
The InChIKey is KAWYZKZLCVYRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2S/c1-11-4-6-12(7-5-11)16-14(15)9-8-13-3-2-10-17-13/h2-10H,1H3.
What are the key properties of (4-methylphenyl) 3-thiophen-2-ylprop-2-enoate?
(4-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 (4-methylphenyl) 3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 4202391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).