6-[[(5-bromothiophen-2-yl)methylamino]methyl]pyridine-2-carboxylic acid

C12H11BrN2O2S — CID 106904513

IUPAC6-[[(5-bromothiophen-2-yl)methylamino]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CNCc2ccc(Br)s2)n1
InChIInChI=1S/C12H11BrN2O2S/c13-11-5-4-9(18-11)7-14-6-8-2-1-3-10(15-8)12(16)17/h1-5,14H,6-7H2,(H,16,17)
InChIKeyRLKNQWQPPBJTLL-UHFFFAOYSA-N
MW327.20 g/mol
LogP2.89
Rot. Bonds5

About 6-[[(5-bromothiophen-2-yl)methylamino]methyl]pyridine-2-carboxylic acid

6-[[(5-bromothiophen-2-yl)methylamino]methyl]pyridine-2-carboxylic acid (PubChem CID 106904513) has the molecular formula C12H11BrN2O2S and a molecular weight of 327.20 g/mol. Its IUPAC name is 6-[[(5-bromothiophen-2-yl)methylamino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(5-bromothiophen-2-yl)methylamino]methyl]pyridine-2-carboxylic acid
PubChem CID106904513
Molecular FormulaC12H11BrN2O2S
Molecular Weight327.20 g/mol
Exact Mass325.97
IUPAC Name6-[[(5-bromothiophen-2-yl)methylamino]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CNCc2ccc(Br)s2)n1
InChIInChI=1S/C12H11BrN2O2S/c13-11-5-4-9(18-11)7-14-6-8-2-1-3-10(15-8)12(16)17/h1-5,14H,6-7H2,(H,16,17)
InChIKeyRLKNQWQPPBJTLL-UHFFFAOYSA-N
XLogP2.89
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromothiophen-2-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
CID 61011766
6-[[(5-methylfuran-2-yl)methylamino]methyl]pyridine-2-carboxylic acid
CID 106904658
6-[[(2-bromo-5-fluorophenyl)methylamino]methyl]pyridine-2-carboxylic acid
CID 106904521
6-[[(3-methyl-1,2-oxazol-5-yl)methylamino]methyl]pyridine-2-carboxylic acid
CID 106904607
6-[(methylcarbamoylamino)methyl]pyridine-2-carboxylic acid
CID 84676608
6-[(but-2-ynylamino)methyl]pyridine-2-carboxylic acid
CID 106904962
6-[[(2,4-difluorophenyl)methylamino]methyl]pyridine-2-carboxylic acid
CID 106904640
6-[[(3-fluorophenyl)methylamino]methyl]pyridine-2-carboxylic acid
CID 106904432
ethane;6-(methylaminomethyl)pyridine-2-carboxylic acid
CID 166148097
6-[(methoxycarbonylamino)methyl]pyridine-2-carboxylic acid
CID 84677462
6-[(3-methylbut-2-enylamino)methyl]pyridine-2-carboxylic acid
CID 106190462
6-[(2-bromoanilino)methyl]pyridine-2-carboxylic acid
CID 106904396

Frequently Asked Questions

What is the IUPAC name of 6-[[(5-bromothiophen-2-yl)methylamino]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[(5-bromothiophen-2-yl)methylamino]methyl]pyridine-2-carboxylic acid (CID 106904513) is 6-[[(5-bromothiophen-2-yl)methylamino]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[(5-bromothiophen-2-yl)methylamino]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[(5-bromothiophen-2-yl)methylamino]methyl]pyridine-2-carboxylic acid is O=C(O)c1cccc(CNCc2ccc(Br)s2)n1.
What is the InChIKey of 6-[[(5-bromothiophen-2-yl)methylamino]methyl]pyridine-2-carboxylic acid?
The InChIKey is RLKNQWQPPBJTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2S/c13-11-5-4-9(18-11)7-14-6-8-2-1-3-10(15-8)12(16)17/h1-5,14H,6-7H2,(H,16,17).
What are the key properties of 6-[[(5-bromothiophen-2-yl)methylamino]methyl]pyridine-2-carboxylic acid?
6-[[(5-bromothiophen-2-yl)methylamino]methyl]pyridine-2-carboxylic acid has a molecular weight of 327.20 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(5-bromothiophen-2-yl)methylamino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 106904513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).