3-(4-methylphenyl)thiophene-2,5-dicarboxylic acid

C13H10O4S — CID 163904619

IUPAC3-(4-methylphenyl)thiophene-2,5-dicarboxylic acid
SMILESCc1ccc(-c2cc(C(=O)O)sc2C(=O)O)cc1
InChIInChI=1S/C13H10O4S/c1-7-2-4-8(5-3-7)9-6-10(12(14)15)18-11(9)13(16)17/h2-6H,1H3,(H,14,15)(H,16,17)
InChIKeyQMVYSNNGVFVVBF-UHFFFAOYSA-N
MW262.29 g/mol
LogP3.12
Rot. Bonds3

About 3-(4-methylphenyl)thiophene-2,5-dicarboxylic acid

3-(4-methylphenyl)thiophene-2,5-dicarboxylic acid (PubChem CID 163904619) has the molecular formula C13H10O4S and a molecular weight of 262.29 g/mol. Its IUPAC name is 3-(4-methylphenyl)thiophene-2,5-dicarboxylic acid.

Molecular Properties

Compound Name3-(4-methylphenyl)thiophene-2,5-dicarboxylic acid
PubChem CID163904619
Molecular FormulaC13H10O4S
Molecular Weight262.29 g/mol
Exact Mass262.03
IUPAC Name3-(4-methylphenyl)thiophene-2,5-dicarboxylic acid
SMILESCc1ccc(-c2cc(C(=O)O)sc2C(=O)O)cc1
InChIInChI=1S/C13H10O4S/c1-7-2-4-8(5-3-7)9-6-10(12(14)15)18-11(9)13(16)17/h2-6H,1H3,(H,14,15)(H,16,17)
InChIKeyQMVYSNNGVFVVBF-UHFFFAOYSA-N
XLogP3.12
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-bis(4-methylphenyl)thiophene-2-carboxylic acid
CID 102278214
4-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)thiophene-2-carboxylic acid
CID 23372750
3-tert-butylthiophene-2,5-dicarboxylic acid
CID 19860161
6-methyl-1-benzothiophene-2-carboxylic acid
CID 12813850
3-aminothiophene-2,5-dicarboxylic acid
CID 68557502
2,5-bis[5-(4-methylphenyl)thiophen-2-yl]terephthalic acid
CID 58224385
4-[2,5-dimethyl-4-(4-methylphenyl)phenyl]benzoic acid
CID 154692263
5-(4-fluoro-3-methylphenyl)-4-methylthiophene-2-carboxylic acid
CID 78917575
6-methylazulene-2-carboxylic acid
CID 57055895
ethyl 5-methyl-4-phenylthiophene-2-carboxylate;5-methyl-4-phenylthiophene-2-carboxylic acid
CID 161205106
carbonic acid;1,4-xylene
CID 89415214
[5-(4-bromobenzoyl)-4-phenylthiophen-2-yl]-(4-bromophenyl)methanone
CID 102363758

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)thiophene-2,5-dicarboxylic acid?
The IUPAC name of 3-(4-methylphenyl)thiophene-2,5-dicarboxylic acid (CID 163904619) is 3-(4-methylphenyl)thiophene-2,5-dicarboxylic acid.
What is the SMILES notation for 3-(4-methylphenyl)thiophene-2,5-dicarboxylic acid?
The canonical SMILES for 3-(4-methylphenyl)thiophene-2,5-dicarboxylic acid is Cc1ccc(-c2cc(C(=O)O)sc2C(=O)O)cc1.
What is the InChIKey of 3-(4-methylphenyl)thiophene-2,5-dicarboxylic acid?
The InChIKey is QMVYSNNGVFVVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O4S/c1-7-2-4-8(5-3-7)9-6-10(12(14)15)18-11(9)13(16)17/h2-6H,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-(4-methylphenyl)thiophene-2,5-dicarboxylic acid?
3-(4-methylphenyl)thiophene-2,5-dicarboxylic acid has a molecular weight of 262.29 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)thiophene-2,5-dicarboxylic acid is sourced from PubChem (CID 163904619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).