4-(anilinomethyl)-5-methylthiophene-2-carboxylic acid

C13H13NO2S — CID 103230882

IUPAC4-(anilinomethyl)-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CNc1ccccc1
InChIInChI=1S/C13H13NO2S/c1-9-10(7-12(17-9)13(15)16)8-14-11-5-3-2-4-6-11/h2-7,14H,8H2,1H3,(H,15,16)
InChIKeyGAFFWQLXJMDBBU-UHFFFAOYSA-N
MW247.32 g/mol
LogP3.37
Rot. Bonds4

About 4-(anilinomethyl)-5-methylthiophene-2-carboxylic acid

4-(anilinomethyl)-5-methylthiophene-2-carboxylic acid (PubChem CID 103230882) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 4-(anilinomethyl)-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-(anilinomethyl)-5-methylthiophene-2-carboxylic acid
PubChem CID103230882
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name4-(anilinomethyl)-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CNc1ccccc1
InChIInChI=1S/C13H13NO2S/c1-9-10(7-12(17-9)13(15)16)8-14-11-5-3-2-4-6-11/h2-7,14H,8H2,1H3,(H,15,16)
InChIKeyGAFFWQLXJMDBBU-UHFFFAOYSA-N
XLogP3.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-4-[(naphthalen-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103238475
4-[(4-ethoxyanilino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103231765
4-[(hydroxyamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103282710
4-[[3-(dimethylamino)-4-methylanilino]methyl]-5-methylthiophene-2-carboxylic acid
CID 103260528
4-[(4-fluoro-3-methoxyanilino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103269179
5-methyl-4-[(phenylmethoxyamino)methyl]thiophene-2-carboxylic acid
CID 103254478
4-[(3,3-dimethylbutan-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103265270
5-methyl-4-[(5,6,7,8-tetrahydronaphthalen-1-ylamino)methyl]thiophene-2-carboxylic acid
CID 103232450
4-[(2,5-difluoro-4-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103586416
4-[[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 114167528
5-methyl-4-[(3-methylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103230444
5-methyl-4-[(2-methylpentan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103264443

Frequently Asked Questions

What is the IUPAC name of 4-(anilinomethyl)-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-(anilinomethyl)-5-methylthiophene-2-carboxylic acid (CID 103230882) is 4-(anilinomethyl)-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-(anilinomethyl)-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-(anilinomethyl)-5-methylthiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CNc1ccccc1.
What is the InChIKey of 4-(anilinomethyl)-5-methylthiophene-2-carboxylic acid?
The InChIKey is GAFFWQLXJMDBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-9-10(7-12(17-9)13(15)16)8-14-11-5-3-2-4-6-11/h2-7,14H,8H2,1H3,(H,15,16).
What are the key properties of 4-(anilinomethyl)-5-methylthiophene-2-carboxylic acid?
4-(anilinomethyl)-5-methylthiophene-2-carboxylic acid has a molecular weight of 247.32 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(anilinomethyl)-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 103230882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).