2-(4-bromothiophen-2-yl)-2-(dimethylamino)acetic acid;hydrochloride

C8H11BrClNO2S — CID 54595908

IUPAC2-(4-bromothiophen-2-yl)-2-(dimethylamino)acetic acid;hydrochloride
SMILESCN(C)C(C(=O)O)c1cc(Br)cs1.Cl
InChIInChI=1S/C8H10BrNO2S.ClH/c1-10(2)7(8(11)12)6-3-5(9)4-13-6;/h3-4,7H,1-2H3,(H,11,12);1H
InChIKeyKYELIEUJNWFPML-UHFFFAOYSA-N
MW300.61 g/mol
LogP2.62
Rot. Bonds3

About 2-(4-bromothiophen-2-yl)-2-(dimethylamino)acetic acid;hydrochloride

2-(4-bromothiophen-2-yl)-2-(dimethylamino)acetic acid;hydrochloride (PubChem CID 54595908) has the molecular formula C8H11BrClNO2S and a molecular weight of 300.61 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-2-(dimethylamino)acetic acid;hydrochloride.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-2-(dimethylamino)acetic acid;hydrochloride
PubChem CID54595908
Molecular FormulaC8H11BrClNO2S
Molecular Weight300.61 g/mol
Exact Mass298.94
IUPAC Name2-(4-bromothiophen-2-yl)-2-(dimethylamino)acetic acid;hydrochloride
SMILESCN(C)C(C(=O)O)c1cc(Br)cs1.Cl
InChIInChI=1S/C8H10BrNO2S.ClH/c1-10(2)7(8(11)12)6-3-5(9)4-13-6;/h3-4,7H,1-2H3,(H,11,12);1H
InChIKeyKYELIEUJNWFPML-UHFFFAOYSA-N
XLogP2.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.61
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-bromothiophen-2-yl)-2-(dimethylamino)acetic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-2-(dimethylamino)acetic acid;hydrochloride?
The IUPAC name of 2-(4-bromothiophen-2-yl)-2-(dimethylamino)acetic acid;hydrochloride (CID 54595908) is 2-(4-bromothiophen-2-yl)-2-(dimethylamino)acetic acid;hydrochloride.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-2-(dimethylamino)acetic acid;hydrochloride?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-2-(dimethylamino)acetic acid;hydrochloride is CN(C)C(C(=O)O)c1cc(Br)cs1.Cl.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-2-(dimethylamino)acetic acid;hydrochloride?
The InChIKey is KYELIEUJNWFPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNO2S.ClH/c1-10(2)7(8(11)12)6-3-5(9)4-13-6;/h3-4,7H,1-2H3,(H,11,12);1H.
What are the key properties of 2-(4-bromothiophen-2-yl)-2-(dimethylamino)acetic acid;hydrochloride?
2-(4-bromothiophen-2-yl)-2-(dimethylamino)acetic acid;hydrochloride has a molecular weight of 300.61 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-2-yl)-2-(dimethylamino)acetic acid;hydrochloride is sourced from PubChem (CID 54595908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).