2-methyl-4-thiophen-2-ylbenzene-1,3-dicarboxylic acid

C13H10O4S — CID 151454780

IUPAC2-methyl-4-thiophen-2-ylbenzene-1,3-dicarboxylic acid
SMILESCc1c(C(=O)O)ccc(-c2cccs2)c1C(=O)O
InChIInChI=1S/C13H10O4S/c1-7-8(12(14)15)4-5-9(11(7)13(16)17)10-3-2-6-18-10/h2-6H,1H3,(H,14,15)(H,16,17)
InChIKeyPHFMROQXAWLZGI-UHFFFAOYSA-N
MW262.29 g/mol
LogP3.12
Rot. Bonds3

About 2-methyl-4-thiophen-2-ylbenzene-1,3-dicarboxylic acid

2-methyl-4-thiophen-2-ylbenzene-1,3-dicarboxylic acid (PubChem CID 151454780) has the molecular formula C13H10O4S and a molecular weight of 262.29 g/mol. Its IUPAC name is 2-methyl-4-thiophen-2-ylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-methyl-4-thiophen-2-ylbenzene-1,3-dicarboxylic acid
PubChem CID151454780
Molecular FormulaC13H10O4S
Molecular Weight262.29 g/mol
Exact Mass262.03
IUPAC Name2-methyl-4-thiophen-2-ylbenzene-1,3-dicarboxylic acid
SMILESCc1c(C(=O)O)ccc(-c2cccs2)c1C(=O)O
InChIInChI=1S/C13H10O4S/c1-7-8(12(14)15)4-5-9(11(7)13(16)17)10-3-2-6-18-10/h2-6H,1H3,(H,14,15)(H,16,17)
InChIKeyPHFMROQXAWLZGI-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

2-methyl-6-thiophen-2-ylbenzoic acid
CID 53224798
4-methyl-6-thiophen-2-ylbenzene-1,3-dicarboxylic acid
CID 150937146
2-methyl-4-phenylbenzene-1,3-dicarboxylic acid;propan-2-one
CID 157214158
5-iodo-2-thiophen-2-ylbenzoic acid
CID 10087991
4,6-dimethyl-2-thiophen-2-ylpyrimidine-5-carboxylic acid
CID 62744538
2-methyl-5-thiophen-2-ylbenzoic acid
CID 65309680
2,3-dimethylterephthalic acid
CID 158313107
4-(2,4-dichlorophenyl)-2-methylbenzene-1,3-dicarboxylic acid
CID 174558705
4-(3,5-dimethyl-4-thiophen-2-ylphenyl)-2,6-dimethylbenzoic acid
CID 141257955
2-methyl-4-phenyl-3-(1,3-thiazol-2-ylcarbamoyl)benzoic acid
CID 91062779
2,4-dimethyl-6-thiophen-2-ylpyrimidine-5-carboxylic acid
CID 82290615
2-methylsulfanyl-6-thiophen-2-ylpyridine-3-carboxylic acid
CID 82119497

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-thiophen-2-ylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 2-methyl-4-thiophen-2-ylbenzene-1,3-dicarboxylic acid (CID 151454780) is 2-methyl-4-thiophen-2-ylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-methyl-4-thiophen-2-ylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-methyl-4-thiophen-2-ylbenzene-1,3-dicarboxylic acid is Cc1c(C(=O)O)ccc(-c2cccs2)c1C(=O)O.
What is the InChIKey of 2-methyl-4-thiophen-2-ylbenzene-1,3-dicarboxylic acid?
The InChIKey is PHFMROQXAWLZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O4S/c1-7-8(12(14)15)4-5-9(11(7)13(16)17)10-3-2-6-18-10/h2-6H,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-methyl-4-thiophen-2-ylbenzene-1,3-dicarboxylic acid?
2-methyl-4-thiophen-2-ylbenzene-1,3-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 2-methyl-4-thiophen-2-ylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 151454780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).