3-[(dimethylamino)methyl]thiophene-2-carboxylic acid;hydrochloride

C8H12ClNO2S — CID 71755880

IUPAC3-[(dimethylamino)methyl]thiophene-2-carboxylic acid;hydrochloride
SMILESCN(C)Cc1ccsc1C(=O)O.Cl
InChIInChI=1S/C8H11NO2S.ClH/c1-9(2)5-6-3-4-12-7(6)8(10)11;/h3-4H,5H2,1-2H3,(H,10,11);1H
InChIKeyZNRCBRUYYNMHDT-UHFFFAOYSA-N
MW221.71 g/mol
LogP1.93
Rot. Bonds3

About 3-[(dimethylamino)methyl]thiophene-2-carboxylic acid;hydrochloride

3-[(dimethylamino)methyl]thiophene-2-carboxylic acid;hydrochloride (PubChem CID 71755880) has the molecular formula C8H12ClNO2S and a molecular weight of 221.71 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]thiophene-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]thiophene-2-carboxylic acid;hydrochloride
PubChem CID71755880
Molecular FormulaC8H12ClNO2S
Molecular Weight221.71 g/mol
Exact Mass221.03
IUPAC Name3-[(dimethylamino)methyl]thiophene-2-carboxylic acid;hydrochloride
SMILESCN(C)Cc1ccsc1C(=O)O.Cl
InChIInChI=1S/C8H11NO2S.ClH/c1-9(2)5-6-3-4-12-7(6)8(10)11;/h3-4H,5H2,1-2H3,(H,10,11);1H
InChIKeyZNRCBRUYYNMHDT-UHFFFAOYSA-N
XLogP1.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.71
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]thiophene-2-carboxylic acid;hydrochloride?
The IUPAC name of 3-[(dimethylamino)methyl]thiophene-2-carboxylic acid;hydrochloride (CID 71755880) is 3-[(dimethylamino)methyl]thiophene-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 3-[(dimethylamino)methyl]thiophene-2-carboxylic acid;hydrochloride?
The canonical SMILES for 3-[(dimethylamino)methyl]thiophene-2-carboxylic acid;hydrochloride is CN(C)Cc1ccsc1C(=O)O.Cl.
What is the InChIKey of 3-[(dimethylamino)methyl]thiophene-2-carboxylic acid;hydrochloride?
The InChIKey is ZNRCBRUYYNMHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S.ClH/c1-9(2)5-6-3-4-12-7(6)8(10)11;/h3-4H,5H2,1-2H3,(H,10,11);1H.
What are the key properties of 3-[(dimethylamino)methyl]thiophene-2-carboxylic acid;hydrochloride?
3-[(dimethylamino)methyl]thiophene-2-carboxylic acid;hydrochloride has a molecular weight of 221.71 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]thiophene-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 71755880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).