3-[5-(2-bromophenyl)thiophen-2-yl]-2-methylprop-2-enoic acid

C14H11BrO2S — CID 79725688

IUPAC3-[5-(2-bromophenyl)thiophen-2-yl]-2-methylprop-2-enoic acid
SMILESCC(=Cc1ccc(-c2ccccc2Br)s1)C(=O)O
InChIInChI=1S/C14H11BrO2S/c1-9(14(16)17)8-10-6-7-13(18-10)11-4-2-3-5-12(11)15/h2-8H,1H3,(H,16,17)
InChIKeyPPFPZAPNRAKQTJ-UHFFFAOYSA-N
MW323.21 g/mol
LogP4.67
Rot. Bonds3

About 3-[5-(2-bromophenyl)thiophen-2-yl]-2-methylprop-2-enoic acid

3-[5-(2-bromophenyl)thiophen-2-yl]-2-methylprop-2-enoic acid (PubChem CID 79725688) has the molecular formula C14H11BrO2S and a molecular weight of 323.21 g/mol. Its IUPAC name is 3-[5-(2-bromophenyl)thiophen-2-yl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(2-bromophenyl)thiophen-2-yl]-2-methylprop-2-enoic acid
PubChem CID79725688
Molecular FormulaC14H11BrO2S
Molecular Weight323.21 g/mol
Exact Mass321.97
IUPAC Name3-[5-(2-bromophenyl)thiophen-2-yl]-2-methylprop-2-enoic acid
SMILESCC(=Cc1ccc(-c2ccccc2Br)s1)C(=O)O
InChIInChI=1S/C14H11BrO2S/c1-9(14(16)17)8-10-6-7-13(18-10)11-4-2-3-5-12(11)15/h2-8H,1H3,(H,16,17)
InChIKeyPPFPZAPNRAKQTJ-UHFFFAOYSA-N
XLogP4.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.21
LogP ≤ 54.67
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 3-[5-(2-bromophenyl)thiophen-2-yl]-2-methylprop-2-enoic acid?
The IUPAC name of 3-[5-(2-bromophenyl)thiophen-2-yl]-2-methylprop-2-enoic acid (CID 79725688) is 3-[5-(2-bromophenyl)thiophen-2-yl]-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-[5-(2-bromophenyl)thiophen-2-yl]-2-methylprop-2-enoic acid?
The canonical SMILES for 3-[5-(2-bromophenyl)thiophen-2-yl]-2-methylprop-2-enoic acid is CC(=Cc1ccc(-c2ccccc2Br)s1)C(=O)O.
What is the InChIKey of 3-[5-(2-bromophenyl)thiophen-2-yl]-2-methylprop-2-enoic acid?
The InChIKey is PPFPZAPNRAKQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrO2S/c1-9(14(16)17)8-10-6-7-13(18-10)11-4-2-3-5-12(11)15/h2-8H,1H3,(H,16,17).
What are the key properties of 3-[5-(2-bromophenyl)thiophen-2-yl]-2-methylprop-2-enoic acid?
3-[5-(2-bromophenyl)thiophen-2-yl]-2-methylprop-2-enoic acid has a molecular weight of 323.21 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-bromophenyl)thiophen-2-yl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 79725688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).