4-[(5-bromothiophen-3-yl)methyl-methylamino]pyridine-3-carboxylic acid

C12H11BrN2O2S — CID 81244059

IUPAC4-[(5-bromothiophen-3-yl)methyl-methylamino]pyridine-3-carboxylic acid
SMILESCN(Cc1csc(Br)c1)c1ccncc1C(=O)O
InChIInChI=1S/C12H11BrN2O2S/c1-15(6-8-4-11(13)18-7-8)10-2-3-14-5-9(10)12(16)17/h2-5,7H,6H2,1H3,(H,16,17)
InChIKeyKGNXODSQUOALED-UHFFFAOYSA-N
MW327.20 g/mol
LogP3.24
Rot. Bonds4

About 4-[(5-bromothiophen-3-yl)methyl-methylamino]pyridine-3-carboxylic acid

4-[(5-bromothiophen-3-yl)methyl-methylamino]pyridine-3-carboxylic acid (PubChem CID 81244059) has the molecular formula C12H11BrN2O2S and a molecular weight of 327.20 g/mol. Its IUPAC name is 4-[(5-bromothiophen-3-yl)methyl-methylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(5-bromothiophen-3-yl)methyl-methylamino]pyridine-3-carboxylic acid
PubChem CID81244059
Molecular FormulaC12H11BrN2O2S
Molecular Weight327.20 g/mol
Exact Mass325.97
IUPAC Name4-[(5-bromothiophen-3-yl)methyl-methylamino]pyridine-3-carboxylic acid
SMILESCN(Cc1csc(Br)c1)c1ccncc1C(=O)O
InChIInChI=1S/C12H11BrN2O2S/c1-15(6-8-4-11(13)18-7-8)10-2-3-14-5-9(10)12(16)17/h2-5,7H,6H2,1H3,(H,16,17)
InChIKeyKGNXODSQUOALED-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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Related Compounds

N-[(5-bromothiophen-3-yl)methyl]-4-chloro-N-methylpyridine-3-carboxamide
CID 81226605
4-[(2-bromophenyl)methyl-methylamino]pyridine-3-carboxylic acid
CID 81232826
2-[(5-bromothiophen-3-yl)methyl-methylamino]-4-methoxybenzoic acid
CID 81304608
4-[ethyl(methyl)amino]pyridine-3-carboxylic acid
CID 81233141
1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorophenyl]ethanone
CID 54982109
3-[(5-bromothiophen-3-yl)methyl-methylamino]pyrazine-2-carboxylic acid
CID 62702540
N-[(5-bromothiophen-3-yl)methyl]-4-[(tert-butylamino)methyl]-N-methylpyridin-3-amine
CID 105073535
2-[(5-bromothiophen-3-yl)methyl-methylamino]-3-methylbenzoic acid
CID 107112113
1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-nitrophenyl]ethanone
CID 62872850
2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115424057
1-[(5-bromothiophen-3-yl)methyl-methylamino]butan-2-one
CID 62039108
[2-[(5-bromothiophen-3-yl)methyl-methylamino]phenyl]methanol
CID 54982683

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromothiophen-3-yl)methyl-methylamino]pyridine-3-carboxylic acid?
The IUPAC name of 4-[(5-bromothiophen-3-yl)methyl-methylamino]pyridine-3-carboxylic acid (CID 81244059) is 4-[(5-bromothiophen-3-yl)methyl-methylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[(5-bromothiophen-3-yl)methyl-methylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 4-[(5-bromothiophen-3-yl)methyl-methylamino]pyridine-3-carboxylic acid is CN(Cc1csc(Br)c1)c1ccncc1C(=O)O.
What is the InChIKey of 4-[(5-bromothiophen-3-yl)methyl-methylamino]pyridine-3-carboxylic acid?
The InChIKey is KGNXODSQUOALED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2S/c1-15(6-8-4-11(13)18-7-8)10-2-3-14-5-9(10)12(16)17/h2-5,7H,6H2,1H3,(H,16,17).
What are the key properties of 4-[(5-bromothiophen-3-yl)methyl-methylamino]pyridine-3-carboxylic acid?
4-[(5-bromothiophen-3-yl)methyl-methylamino]pyridine-3-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 4-[(5-bromothiophen-3-yl)methyl-methylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 81244059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).