4-methyl-6-thiophen-2-ylbenzene-1,3-dicarboxylic acid

C13H10O4S — CID 150937146

IUPAC4-methyl-6-thiophen-2-ylbenzene-1,3-dicarboxylic acid
SMILESCc1cc(-c2cccs2)c(C(=O)O)cc1C(=O)O
InChIInChI=1S/C13H10O4S/c1-7-5-9(11-3-2-4-18-11)10(13(16)17)6-8(7)12(14)15/h2-6H,1H3,(H,14,15)(H,16,17)
InChIKeyLHGNOKKSTPMDTA-UHFFFAOYSA-N
MW262.29 g/mol
LogP3.12
Rot. Bonds3

About 4-methyl-6-thiophen-2-ylbenzene-1,3-dicarboxylic acid

4-methyl-6-thiophen-2-ylbenzene-1,3-dicarboxylic acid (PubChem CID 150937146) has the molecular formula C13H10O4S and a molecular weight of 262.29 g/mol. Its IUPAC name is 4-methyl-6-thiophen-2-ylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-methyl-6-thiophen-2-ylbenzene-1,3-dicarboxylic acid
PubChem CID150937146
Molecular FormulaC13H10O4S
Molecular Weight262.29 g/mol
Exact Mass262.03
IUPAC Name4-methyl-6-thiophen-2-ylbenzene-1,3-dicarboxylic acid
SMILESCc1cc(-c2cccs2)c(C(=O)O)cc1C(=O)O
InChIInChI=1S/C13H10O4S/c1-7-5-9(11-3-2-4-18-11)10(13(16)17)6-8(7)12(14)15/h2-6H,1H3,(H,14,15)(H,16,17)
InChIKeyLHGNOKKSTPMDTA-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-5-thiophen-2-ylbenzoic acid
CID 65309680
5-iodo-2-thiophen-2-ylbenzoic acid
CID 10087991
2-methyl-4-thiophen-2-ylbenzene-1,3-dicarboxylic acid
CID 151454780
2-methyl-6-thiophen-2-ylbenzoic acid
CID 53224798
2-chloro-5-methyl-6-thiophen-2-ylpyridine-3-carboxylic acid
CID 82119973
4-fluoro-3-thiophen-2-ylbenzoic acid
CID 52984079
CID 162313209
CID 162313209
3-thiophen-2-ylfuran-2-carboxylic acid
CID 8893249
2-(carboxymethyl)-4-thiophen-2-ylbenzoic acid
CID 121004062
4-[(4-carboxy-2-thiophen-2-ylphenyl)disulfanyl]-3-thiophen-2-ylbenzoic acid
CID 150011049
4-(3,5-dimethyl-4-thiophen-2-ylphenyl)-2,6-dimethylbenzoic acid
CID 141257955
2-amino-5-thiophen-2-ylbenzoic acid
CID 16768750

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-thiophen-2-ylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 4-methyl-6-thiophen-2-ylbenzene-1,3-dicarboxylic acid (CID 150937146) is 4-methyl-6-thiophen-2-ylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-methyl-6-thiophen-2-ylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-methyl-6-thiophen-2-ylbenzene-1,3-dicarboxylic acid is Cc1cc(-c2cccs2)c(C(=O)O)cc1C(=O)O.
What is the InChIKey of 4-methyl-6-thiophen-2-ylbenzene-1,3-dicarboxylic acid?
The InChIKey is LHGNOKKSTPMDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O4S/c1-7-5-9(11-3-2-4-18-11)10(13(16)17)6-8(7)12(14)15/h2-6H,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-methyl-6-thiophen-2-ylbenzene-1,3-dicarboxylic acid?
4-methyl-6-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 4-methyl-6-thiophen-2-ylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 150937146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).