3-bromo-4-(dimethylamino)thiophene-2-carboxylic acid

C7H8BrNO2S — CID 174850221

IUPAC3-bromo-4-(dimethylamino)thiophene-2-carboxylic acid
SMILESCN(C)c1csc(C(=O)O)c1Br
InChIInChI=1S/C7H8BrNO2S/c1-9(2)4-3-12-6(5(4)8)7(10)11/h3H,1-2H3,(H,10,11)
InChIKeyKBYMBPMOKBDNRE-UHFFFAOYSA-N
MW250.12 g/mol
LogP2.27
Rot. Bonds2

About 3-bromo-4-(dimethylamino)thiophene-2-carboxylic acid

3-bromo-4-(dimethylamino)thiophene-2-carboxylic acid (PubChem CID 174850221) has the molecular formula C7H8BrNO2S and a molecular weight of 250.12 g/mol. Its IUPAC name is 3-bromo-4-(dimethylamino)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-bromo-4-(dimethylamino)thiophene-2-carboxylic acid
PubChem CID174850221
Molecular FormulaC7H8BrNO2S
Molecular Weight250.12 g/mol
Exact Mass248.95
IUPAC Name3-bromo-4-(dimethylamino)thiophene-2-carboxylic acid
SMILESCN(C)c1csc(C(=O)O)c1Br
InChIInChI=1S/C7H8BrNO2S/c1-9(2)4-3-12-6(5(4)8)7(10)11/h3H,1-2H3,(H,10,11)
InChIKeyKBYMBPMOKBDNRE-UHFFFAOYSA-N
XLogP2.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.12
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(dimethylamino)thiophene-2-carboxylic acid?
The IUPAC name of 3-bromo-4-(dimethylamino)thiophene-2-carboxylic acid (CID 174850221) is 3-bromo-4-(dimethylamino)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-bromo-4-(dimethylamino)thiophene-2-carboxylic acid?
The canonical SMILES for 3-bromo-4-(dimethylamino)thiophene-2-carboxylic acid is CN(C)c1csc(C(=O)O)c1Br.
What is the InChIKey of 3-bromo-4-(dimethylamino)thiophene-2-carboxylic acid?
The InChIKey is KBYMBPMOKBDNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO2S/c1-9(2)4-3-12-6(5(4)8)7(10)11/h3H,1-2H3,(H,10,11).
What are the key properties of 3-bromo-4-(dimethylamino)thiophene-2-carboxylic acid?
3-bromo-4-(dimethylamino)thiophene-2-carboxylic acid has a molecular weight of 250.12 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(dimethylamino)thiophene-2-carboxylic acid is sourced from PubChem (CID 174850221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).