(E)-3-[5-(4-methylphenyl)thiophen-2-yl]but-2-enoic acid

C15H14O2S — CID 82544152

IUPAC(E)-3-[5-(4-methylphenyl)thiophen-2-yl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1ccc(-c2ccc(C)cc2)s1
InChIInChI=1S/C15H14O2S/c1-10-3-5-12(6-4-10)14-8-7-13(18-14)11(2)9-15(16)17/h3-9H,1-2H3,(H,16,17)/b11-9+
InChIKeyUMDCDUMIMSYEOT-PKNBQFBNSA-N
MW258.34 g/mol
LogP4.21
Rot. Bonds3

About (E)-3-[5-(4-methylphenyl)thiophen-2-yl]but-2-enoic acid

(E)-3-[5-(4-methylphenyl)thiophen-2-yl]but-2-enoic acid (PubChem CID 82544152) has the molecular formula C15H14O2S and a molecular weight of 258.34 g/mol. Its IUPAC name is (E)-3-[5-(4-methylphenyl)thiophen-2-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(4-methylphenyl)thiophen-2-yl]but-2-enoic acid
PubChem CID82544152
Molecular FormulaC15H14O2S
Molecular Weight258.34 g/mol
Exact Mass258.07
IUPAC Name(E)-3-[5-(4-methylphenyl)thiophen-2-yl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1ccc(-c2ccc(C)cc2)s1
InChIInChI=1S/C15H14O2S/c1-10-3-5-12(6-4-10)14-8-7-13(18-14)11(2)9-15(16)17/h3-9H,1-2H3,(H,16,17)/b11-9+
InChIKeyUMDCDUMIMSYEOT-PKNBQFBNSA-N
XLogP4.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 54.21
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-[5-(4-methylphenyl)thiophen-2-yl]but-2-enoic acid?
The IUPAC name of (E)-3-[5-(4-methylphenyl)thiophen-2-yl]but-2-enoic acid (CID 82544152) is (E)-3-[5-(4-methylphenyl)thiophen-2-yl]but-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(4-methylphenyl)thiophen-2-yl]but-2-enoic acid?
The canonical SMILES for (E)-3-[5-(4-methylphenyl)thiophen-2-yl]but-2-enoic acid is C/C(=C\C(=O)O)c1ccc(-c2ccc(C)cc2)s1.
What is the InChIKey of (E)-3-[5-(4-methylphenyl)thiophen-2-yl]but-2-enoic acid?
The InChIKey is UMDCDUMIMSYEOT-PKNBQFBNSA-N. The full InChI is InChI=1S/C15H14O2S/c1-10-3-5-12(6-4-10)14-8-7-13(18-14)11(2)9-15(16)17/h3-9H,1-2H3,(H,16,17)/b11-9+.
What are the key properties of (E)-3-[5-(4-methylphenyl)thiophen-2-yl]but-2-enoic acid?
(E)-3-[5-(4-methylphenyl)thiophen-2-yl]but-2-enoic acid has a molecular weight of 258.34 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-methylphenyl)thiophen-2-yl]but-2-enoic acid is sourced from PubChem (CID 82544152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).