5-[(dimethylamino)methyl]-4-methylthiophene-2-carboxylic acid

C9H13NO2S — CID 167589533

IUPAC5-[(dimethylamino)methyl]-4-methylthiophene-2-carboxylic acid
SMILESCc1cc(C(=O)O)sc1CN(C)C
InChIInChI=1S/C9H13NO2S/c1-6-4-7(9(11)12)13-8(6)5-10(2)3/h4H,5H2,1-3H3,(H,11,12)
InChIKeyNCSLBULIBGRGHM-UHFFFAOYSA-N
MW199.28 g/mol
LogP1.82
Rot. Bonds3

About 5-[(dimethylamino)methyl]-4-methylthiophene-2-carboxylic acid

5-[(dimethylamino)methyl]-4-methylthiophene-2-carboxylic acid (PubChem CID 167589533) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is 5-[(dimethylamino)methyl]-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(dimethylamino)methyl]-4-methylthiophene-2-carboxylic acid
PubChem CID167589533
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Name5-[(dimethylamino)methyl]-4-methylthiophene-2-carboxylic acid
SMILESCc1cc(C(=O)O)sc1CN(C)C
InChIInChI=1S/C9H13NO2S/c1-6-4-7(9(11)12)13-8(6)5-10(2)3/h4H,5H2,1-3H3,(H,11,12)
InChIKeyNCSLBULIBGRGHM-UHFFFAOYSA-N
XLogP1.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(dimethylamino)methyl]-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 5-[(dimethylamino)methyl]-4-methylthiophene-2-carboxylic acid (CID 167589533) is 5-[(dimethylamino)methyl]-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(dimethylamino)methyl]-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 5-[(dimethylamino)methyl]-4-methylthiophene-2-carboxylic acid is Cc1cc(C(=O)O)sc1CN(C)C.
What is the InChIKey of 5-[(dimethylamino)methyl]-4-methylthiophene-2-carboxylic acid?
The InChIKey is NCSLBULIBGRGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-6-4-7(9(11)12)13-8(6)5-10(2)3/h4H,5H2,1-3H3,(H,11,12).
What are the key properties of 5-[(dimethylamino)methyl]-4-methylthiophene-2-carboxylic acid?
5-[(dimethylamino)methyl]-4-methylthiophene-2-carboxylic acid has a molecular weight of 199.28 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(dimethylamino)methyl]-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 167589533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).