5-(3,4-dichlorophenyl)-4-methylthiophene-2-carboxylic acid

C12H8Cl2O2S — CID 78943773

IUPAC5-(3,4-dichlorophenyl)-4-methylthiophene-2-carboxylic acid
SMILESCc1cc(C(=O)O)sc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H8Cl2O2S/c1-6-4-10(12(15)16)17-11(6)7-2-3-8(13)9(14)5-7/h2-5H,1H3,(H,15,16)
InChIKeyCTRQRMCRGFHEKV-UHFFFAOYSA-N
MW287.17 g/mol
LogP4.73
Rot. Bonds2

About 5-(3,4-dichlorophenyl)-4-methylthiophene-2-carboxylic acid

5-(3,4-dichlorophenyl)-4-methylthiophene-2-carboxylic acid (PubChem CID 78943773) has the molecular formula C12H8Cl2O2S and a molecular weight of 287.17 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(3,4-dichlorophenyl)-4-methylthiophene-2-carboxylic acid
PubChem CID78943773
Molecular FormulaC12H8Cl2O2S
Molecular Weight287.17 g/mol
Exact Mass285.96
IUPAC Name5-(3,4-dichlorophenyl)-4-methylthiophene-2-carboxylic acid
SMILESCc1cc(C(=O)O)sc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H8Cl2O2S/c1-6-4-10(12(15)16)17-11(6)7-2-3-8(13)9(14)5-7/h2-5H,1H3,(H,15,16)
InChIKeyCTRQRMCRGFHEKV-UHFFFAOYSA-N
XLogP4.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.17
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenyl)-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 5-(3,4-dichlorophenyl)-4-methylthiophene-2-carboxylic acid (CID 78943773) is 5-(3,4-dichlorophenyl)-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-(3,4-dichlorophenyl)-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 5-(3,4-dichlorophenyl)-4-methylthiophene-2-carboxylic acid is Cc1cc(C(=O)O)sc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-(3,4-dichlorophenyl)-4-methylthiophene-2-carboxylic acid?
The InChIKey is CTRQRMCRGFHEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2O2S/c1-6-4-10(12(15)16)17-11(6)7-2-3-8(13)9(14)5-7/h2-5H,1H3,(H,15,16).
What are the key properties of 5-(3,4-dichlorophenyl)-4-methylthiophene-2-carboxylic acid?
5-(3,4-dichlorophenyl)-4-methylthiophene-2-carboxylic acid has a molecular weight of 287.17 g/mol, XLogP of 4.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenyl)-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 78943773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).