methyl 5-amino-6-[(5-bromothiophen-3-yl)methyl-methylamino]pyridine-2-carboxylate

C13H14BrN3O2S — CID 114405984

IUPACmethyl 5-amino-6-[(5-bromothiophen-3-yl)methyl-methylamino]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(N)c(N(C)Cc2csc(Br)c2)n1
InChIInChI=1S/C13H14BrN3O2S/c1-17(6-8-5-11(14)20-7-8)12-9(15)3-4-10(16-12)13(18)19-2/h3-5,7H,6,15H2,1-2H3
InChIKeyGITXWZKUYOSZEQ-UHFFFAOYSA-N
MW356.25 g/mol
LogP2.91
Rot. Bonds4

About methyl 5-amino-6-[(5-bromothiophen-3-yl)methyl-methylamino]pyridine-2-carboxylate

methyl 5-amino-6-[(5-bromothiophen-3-yl)methyl-methylamino]pyridine-2-carboxylate (PubChem CID 114405984) has the molecular formula C13H14BrN3O2S and a molecular weight of 356.25 g/mol. Its IUPAC name is methyl 5-amino-6-[(5-bromothiophen-3-yl)methyl-methylamino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-6-[(5-bromothiophen-3-yl)methyl-methylamino]pyridine-2-carboxylate
PubChem CID114405984
Molecular FormulaC13H14BrN3O2S
Molecular Weight356.25 g/mol
Exact Mass355.00
IUPAC Namemethyl 5-amino-6-[(5-bromothiophen-3-yl)methyl-methylamino]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(N)c(N(C)Cc2csc(Br)c2)n1
InChIInChI=1S/C13H14BrN3O2S/c1-17(6-8-5-11(14)20-7-8)12-9(15)3-4-10(16-12)13(18)19-2/h3-5,7H,6,15H2,1-2H3
InChIKeyGITXWZKUYOSZEQ-UHFFFAOYSA-N
XLogP2.91
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(5-Bromothiophen-3-yl)methyl-methylamino]pyridine-2-carboxylic acid
CID 62239214
6-[(4-Bromothiophen-2-yl)methyl-methylamino]pyridine-2-carboxylic acid
CID 62239558
2-[(5-Bromothiophen-3-yl)methyl-methylamino]-6-methylpyridine-3-carboxylic acid
CID 62702373
6-[(5-Bromothiophene-3-carbonyl)amino]pyridine-2-carboxylic acid
CID 63644140
6-[(4-Bromothiophen-2-yl)methylamino]pyridine-2-carboxylic acid
CID 64301396
6-[(5-Bromothiophen-2-yl)methylamino]pyridine-2-carboxylic acid
CID 64302812
6-[(3-Bromothiophen-2-yl)methylamino]pyridine-2-carboxylic acid
CID 80480339
(4-Bromothiophen-2-yl)methyl 5-aminopyridine-2-carboxylate
CID 81316379
(5-Bromothiophen-2-yl)methyl 5-aminopyridine-2-carboxylate
CID 81317174
5-[[(5-Bromothiophen-3-yl)methyl-methylcarbamoyl]amino]pyridine-2-carboxylic acid
CID 81693267
Methyl 6-[(5-bromothiophen-2-yl)methylamino]-2-methylpyridine-3-carboxylate
CID 81857780
Methyl 6-[(3-bromothiophen-2-yl)methylamino]-2-methylpyridine-3-carboxylate
CID 81858201

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-6-[(5-bromothiophen-3-yl)methyl-methylamino]pyridine-2-carboxylate?
The IUPAC name of methyl 5-amino-6-[(5-bromothiophen-3-yl)methyl-methylamino]pyridine-2-carboxylate (CID 114405984) is methyl 5-amino-6-[(5-bromothiophen-3-yl)methyl-methylamino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-amino-6-[(5-bromothiophen-3-yl)methyl-methylamino]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-amino-6-[(5-bromothiophen-3-yl)methyl-methylamino]pyridine-2-carboxylate is COC(=O)c1ccc(N)c(N(C)Cc2csc(Br)c2)n1.
What is the InChIKey of methyl 5-amino-6-[(5-bromothiophen-3-yl)methyl-methylamino]pyridine-2-carboxylate?
The InChIKey is GITXWZKUYOSZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2S/c1-17(6-8-5-11(14)20-7-8)12-9(15)3-4-10(16-12)13(18)19-2/h3-5,7H,6,15H2,1-2H3.
What are the key properties of methyl 5-amino-6-[(5-bromothiophen-3-yl)methyl-methylamino]pyridine-2-carboxylate?
methyl 5-amino-6-[(5-bromothiophen-3-yl)methyl-methylamino]pyridine-2-carboxylate has a molecular weight of 356.25 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-6-[(5-bromothiophen-3-yl)methyl-methylamino]pyridine-2-carboxylate is sourced from PubChem (CID 114405984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).