3,4-bis(4-methylphenyl)thiophene-2-carboxylic acid

C19H16O2S — CID 102278214

IUPAC3,4-bis(4-methylphenyl)thiophene-2-carboxylic acid
SMILESCc1ccc(-c2csc(C(=O)O)c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C19H16O2S/c1-12-3-7-14(8-4-12)16-11-22-18(19(20)21)17(16)15-9-5-13(2)6-10-15/h3-11H,1-2H3,(H,20,21)
InChIKeyCSBQDMYOKLYQNI-UHFFFAOYSA-N
MW308.40 g/mol
LogP5.40
Rot. Bonds3

About 3,4-bis(4-methylphenyl)thiophene-2-carboxylic acid

3,4-bis(4-methylphenyl)thiophene-2-carboxylic acid (PubChem CID 102278214) has the molecular formula C19H16O2S and a molecular weight of 308.40 g/mol. Its IUPAC name is 3,4-bis(4-methylphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3,4-bis(4-methylphenyl)thiophene-2-carboxylic acid
PubChem CID102278214
Molecular FormulaC19H16O2S
Molecular Weight308.40 g/mol
Exact Mass308.09
IUPAC Name3,4-bis(4-methylphenyl)thiophene-2-carboxylic acid
SMILESCc1ccc(-c2csc(C(=O)O)c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C19H16O2S/c1-12-3-7-14(8-4-12)16-11-22-18(19(20)21)17(16)15-9-5-13(2)6-10-15/h3-11H,1-2H3,(H,20,21)
InChIKeyCSBQDMYOKLYQNI-UHFFFAOYSA-N
XLogP5.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.40
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-methylphenyl)thiophene-2,5-dicarboxylic acid
CID 163904619
methyl 4-methyl-3-(4-methylphenyl)thiophene-2-carboxylate
CID 103172898
3,4,5-tris(4-methylphenyl)phthalic acid
CID 19903031
carbonic acid;1,4-xylene
CID 89415214
2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid
CID 2794795
4-methyl-3-[(4-methylphenyl)sulfamoyl]thiophene-2-carboxylic acid
CID 102747571
4-(4-methylphenyl)-2-[(3-methyl-3-phenylbutanoyl)amino]thiophene-3-carboxylic acid
CID 143954326
4-[2,5-dimethyl-4-(4-methylphenyl)phenyl]benzoic acid
CID 154692263
propyl 2-amino-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3795665
4-(4-methylphenyl)-2-(pentanoylamino)thiophene-3-carboxylic acid
CID 28859727
ethyl 4-(4-methylphenyl)-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-2-carboxylate
CID 91886917
6-methylazulene-2-carboxylic acid
CID 57055895

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(4-methylphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3,4-bis(4-methylphenyl)thiophene-2-carboxylic acid (CID 102278214) is 3,4-bis(4-methylphenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3,4-bis(4-methylphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3,4-bis(4-methylphenyl)thiophene-2-carboxylic acid is Cc1ccc(-c2csc(C(=O)O)c2-c2ccc(C)cc2)cc1.
What is the InChIKey of 3,4-bis(4-methylphenyl)thiophene-2-carboxylic acid?
The InChIKey is CSBQDMYOKLYQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O2S/c1-12-3-7-14(8-4-12)16-11-22-18(19(20)21)17(16)15-9-5-13(2)6-10-15/h3-11H,1-2H3,(H,20,21).
What are the key properties of 3,4-bis(4-methylphenyl)thiophene-2-carboxylic acid?
3,4-bis(4-methylphenyl)thiophene-2-carboxylic acid has a molecular weight of 308.40 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(4-methylphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 102278214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).