5-formyl-3-methylthiophene-2-carboxylic acid

C7H6O3S — CID 82412510

IUPAC5-formyl-3-methylthiophene-2-carboxylic acid
SMILESCc1cc(C=O)sc1C(=O)O
InChIInChI=1S/C7H6O3S/c1-4-2-5(3-8)11-6(4)7(9)10/h2-3H,1H3,(H,9,10)
InChIKeyQPMBFNYRNRZMQN-UHFFFAOYSA-N
MW170.19 g/mol
LogP1.57
Rot. Bonds2

About 5-formyl-3-methylthiophene-2-carboxylic acid

5-formyl-3-methylthiophene-2-carboxylic acid (PubChem CID 82412510) has the molecular formula C7H6O3S and a molecular weight of 170.19 g/mol. Its IUPAC name is 5-formyl-3-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-formyl-3-methylthiophene-2-carboxylic acid
PubChem CID82412510
Molecular FormulaC7H6O3S
Molecular Weight170.19 g/mol
Exact Mass170.00
IUPAC Name5-formyl-3-methylthiophene-2-carboxylic acid
SMILESCc1cc(C=O)sc1C(=O)O
InChIInChI=1S/C7H6O3S/c1-4-2-5(3-8)11-6(4)7(9)10/h2-3H,1H3,(H,9,10)
InChIKeyQPMBFNYRNRZMQN-UHFFFAOYSA-N
XLogP1.57
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.19
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-formyl-3-methylthiophene-2-carboxylate
CID 165454196
3,5-dimethylthiophene-2-carboxylic acid
CID 819558
3-methyl-5-phosphanylthiophene-2-carboxylic acid
CID 58094814
5-formyl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)thiophene-2-carboxylic acid
CID 165449578
3-cyclobutyl-5-formylthiophene-2-carboxylic acid
CID 165449571
3-methyl-5-morpholin-4-ylthiophene-2-carboxylic acid
CID 68518867
3-methyl-5-sulfamoylthiophene-2-carboxylic acid
CID 43314426
methyl 5-formyl-3-hydroxythiophene-2-carboxylate
CID 143563252
5-(2,6-dioxopiperidin-1-yl)-3-methylthiophene-2-carboxylic acid
CID 28930849
3-methyl-5-(3-methyl-2,5-dioxopyrrolidin-1-yl)thiophene-2-carboxylic acid
CID 61037559
5-[hydroxy(methyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 127020813
3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid
CID 150499338

Frequently Asked Questions

What is the IUPAC name of 5-formyl-3-methylthiophene-2-carboxylic acid?
The IUPAC name of 5-formyl-3-methylthiophene-2-carboxylic acid (CID 82412510) is 5-formyl-3-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-formyl-3-methylthiophene-2-carboxylic acid?
The canonical SMILES for 5-formyl-3-methylthiophene-2-carboxylic acid is Cc1cc(C=O)sc1C(=O)O.
What is the InChIKey of 5-formyl-3-methylthiophene-2-carboxylic acid?
The InChIKey is QPMBFNYRNRZMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O3S/c1-4-2-5(3-8)11-6(4)7(9)10/h2-3H,1H3,(H,9,10).
What are the key properties of 5-formyl-3-methylthiophene-2-carboxylic acid?
5-formyl-3-methylthiophene-2-carboxylic acid has a molecular weight of 170.19 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-formyl-3-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 82412510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).