6-[(4-bromothiophen-2-yl)methyl-methylamino]pyridine-2-carboxylic acid

C12H11BrN2O2S — CID 62239558

IUPAC6-[(4-bromothiophen-2-yl)methyl-methylamino]pyridine-2-carboxylic acid
SMILESCN(Cc1cc(Br)cs1)c1cccc(C(=O)O)n1
InChIInChI=1S/C12H11BrN2O2S/c1-15(6-9-5-8(13)7-18-9)11-4-2-3-10(14-11)12(16)17/h2-5,7H,6H2,1H3,(H,16,17)
InChIKeyBXLBEVSNWXKWLW-UHFFFAOYSA-N
MW327.20 g/mol
LogP3.24
Rot. Bonds4

About 6-[(4-bromothiophen-2-yl)methyl-methylamino]pyridine-2-carboxylic acid

6-[(4-bromothiophen-2-yl)methyl-methylamino]pyridine-2-carboxylic acid (PubChem CID 62239558) has the molecular formula C12H11BrN2O2S and a molecular weight of 327.20 g/mol. Its IUPAC name is 6-[(4-bromothiophen-2-yl)methyl-methylamino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[(4-bromothiophen-2-yl)methyl-methylamino]pyridine-2-carboxylic acid
PubChem CID62239558
Molecular FormulaC12H11BrN2O2S
Molecular Weight327.20 g/mol
Exact Mass325.97
IUPAC Name6-[(4-bromothiophen-2-yl)methyl-methylamino]pyridine-2-carboxylic acid
SMILESCN(Cc1cc(Br)cs1)c1cccc(C(=O)O)n1
InChIInChI=1S/C12H11BrN2O2S/c1-15(6-9-5-8(13)7-18-9)11-4-2-3-10(14-11)12(16)17/h2-5,7H,6H2,1H3,(H,16,17)
InChIKeyBXLBEVSNWXKWLW-UHFFFAOYSA-N
XLogP3.24
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromothiophen-2-yl)methyl-methylamino]pyridine-2-carboxylic acid?
The IUPAC name of 6-[(4-bromothiophen-2-yl)methyl-methylamino]pyridine-2-carboxylic acid (CID 62239558) is 6-[(4-bromothiophen-2-yl)methyl-methylamino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[(4-bromothiophen-2-yl)methyl-methylamino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[(4-bromothiophen-2-yl)methyl-methylamino]pyridine-2-carboxylic acid is CN(Cc1cc(Br)cs1)c1cccc(C(=O)O)n1.
What is the InChIKey of 6-[(4-bromothiophen-2-yl)methyl-methylamino]pyridine-2-carboxylic acid?
The InChIKey is BXLBEVSNWXKWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2S/c1-15(6-9-5-8(13)7-18-9)11-4-2-3-10(14-11)12(16)17/h2-5,7H,6H2,1H3,(H,16,17).
What are the key properties of 6-[(4-bromothiophen-2-yl)methyl-methylamino]pyridine-2-carboxylic acid?
6-[(4-bromothiophen-2-yl)methyl-methylamino]pyridine-2-carboxylic acid has a molecular weight of 327.20 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromothiophen-2-yl)methyl-methylamino]pyridine-2-carboxylic acid is sourced from PubChem (CID 62239558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).