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

C7H9NO2S — CID 20775005

IUPAC5-(aminomethyl)-4-methylthiophene-2-carboxylic acid
SMILESCc1cc(C(=O)O)sc1CN
InChIInChI=1S/C7H9NO2S/c1-4-2-5(7(9)10)11-6(4)3-8/h2H,3,8H2,1H3,(H,9,10)
InChIKeyCYRGREXFEWKLAS-UHFFFAOYSA-N
MW171.22 g/mol
LogP1.21
Rot. Bonds2

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

5-(aminomethyl)-4-methylthiophene-2-carboxylic acid (PubChem CID 20775005) has the molecular formula C7H9NO2S and a molecular weight of 171.22 g/mol. Its IUPAC name is 5-(aminomethyl)-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(aminomethyl)-4-methylthiophene-2-carboxylic acid
PubChem CID20775005
Molecular FormulaC7H9NO2S
Molecular Weight171.22 g/mol
Exact Mass171.04
IUPAC Name5-(aminomethyl)-4-methylthiophene-2-carboxylic acid
SMILESCc1cc(C(=O)O)sc1CN
InChIInChI=1S/C7H9NO2S/c1-4-2-5(7(9)10)11-6(4)3-8/h2H,3,8H2,1H3,(H,9,10)
InChIKeyCYRGREXFEWKLAS-UHFFFAOYSA-N
XLogP1.21
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 5-(aminomethyl)-4-methylthiophene-2-carboxylic acid (CID 20775005) is 5-(aminomethyl)-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-(aminomethyl)-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 5-(aminomethyl)-4-methylthiophene-2-carboxylic acid is Cc1cc(C(=O)O)sc1CN.
What is the InChIKey of 5-(aminomethyl)-4-methylthiophene-2-carboxylic acid?
The InChIKey is CYRGREXFEWKLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S/c1-4-2-5(7(9)10)11-6(4)3-8/h2H,3,8H2,1H3,(H,9,10).
What are the key properties of 5-(aminomethyl)-4-methylthiophene-2-carboxylic acid?
5-(aminomethyl)-4-methylthiophene-2-carboxylic acid has a molecular weight of 171.22 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 20775005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).