2-[(5-bromothiophen-3-yl)methyl-methylamino]-6-methylpyridine-3-carboxylic acid

C13H13BrN2O2S — CID 62702373

IUPAC2-[(5-bromothiophen-3-yl)methyl-methylamino]-6-methylpyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)O)c(N(C)Cc2csc(Br)c2)n1
InChIInChI=1S/C13H13BrN2O2S/c1-8-3-4-10(13(17)18)12(15-8)16(2)6-9-5-11(14)19-7-9/h3-5,7H,6H2,1-2H3,(H,17,18)
InChIKeyREYPLZZMKCLCLT-UHFFFAOYSA-N
MW341.23 g/mol
LogP3.55
Rot. Bonds4

About 2-[(5-bromothiophen-3-yl)methyl-methylamino]-6-methylpyridine-3-carboxylic acid

2-[(5-bromothiophen-3-yl)methyl-methylamino]-6-methylpyridine-3-carboxylic acid (PubChem CID 62702373) has the molecular formula C13H13BrN2O2S and a molecular weight of 341.23 g/mol. Its IUPAC name is 2-[(5-bromothiophen-3-yl)methyl-methylamino]-6-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(5-bromothiophen-3-yl)methyl-methylamino]-6-methylpyridine-3-carboxylic acid
PubChem CID62702373
Molecular FormulaC13H13BrN2O2S
Molecular Weight341.23 g/mol
Exact Mass339.99
IUPAC Name2-[(5-bromothiophen-3-yl)methyl-methylamino]-6-methylpyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)O)c(N(C)Cc2csc(Br)c2)n1
InChIInChI=1S/C13H13BrN2O2S/c1-8-3-4-10(13(17)18)12(15-8)16(2)6-9-5-11(14)19-7-9/h3-5,7H,6H2,1-2H3,(H,17,18)
InChIKeyREYPLZZMKCLCLT-UHFFFAOYSA-N
XLogP3.55
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-3-yl)methyl-methylamino]-6-methylpyridine-3-carboxylic acid?
The IUPAC name of 2-[(5-bromothiophen-3-yl)methyl-methylamino]-6-methylpyridine-3-carboxylic acid (CID 62702373) is 2-[(5-bromothiophen-3-yl)methyl-methylamino]-6-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(5-bromothiophen-3-yl)methyl-methylamino]-6-methylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[(5-bromothiophen-3-yl)methyl-methylamino]-6-methylpyridine-3-carboxylic acid is Cc1ccc(C(=O)O)c(N(C)Cc2csc(Br)c2)n1.
What is the InChIKey of 2-[(5-bromothiophen-3-yl)methyl-methylamino]-6-methylpyridine-3-carboxylic acid?
The InChIKey is REYPLZZMKCLCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2S/c1-8-3-4-10(13(17)18)12(15-8)16(2)6-9-5-11(14)19-7-9/h3-5,7H,6H2,1-2H3,(H,17,18).
What are the key properties of 2-[(5-bromothiophen-3-yl)methyl-methylamino]-6-methylpyridine-3-carboxylic acid?
2-[(5-bromothiophen-3-yl)methyl-methylamino]-6-methylpyridine-3-carboxylic acid has a molecular weight of 341.23 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-3-yl)methyl-methylamino]-6-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 62702373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).