(5-bromothiophen-2-yl)methyl 5-aminopyridine-2-carboxylate

C11H9BrN2O2S — CID 81317174

IUPAC(5-bromothiophen-2-yl)methyl 5-aminopyridine-2-carboxylate
SMILESNc1ccc(C(=O)OCc2ccc(Br)s2)nc1
InChIInChI=1S/C11H9BrN2O2S/c12-10-4-2-8(17-10)6-16-11(15)9-3-1-7(13)5-14-9/h1-5H,6,13H2
InChIKeyCKGAREHNUWWNDW-UHFFFAOYSA-N
MW313.18 g/mol
LogP2.84
Rot. Bonds3

About (5-bromothiophen-2-yl)methyl 5-aminopyridine-2-carboxylate

(5-bromothiophen-2-yl)methyl 5-aminopyridine-2-carboxylate (PubChem CID 81317174) has the molecular formula C11H9BrN2O2S and a molecular weight of 313.18 g/mol. Its IUPAC name is (5-bromothiophen-2-yl)methyl 5-aminopyridine-2-carboxylate.

Molecular Properties

Compound Name(5-bromothiophen-2-yl)methyl 5-aminopyridine-2-carboxylate
PubChem CID81317174
Molecular FormulaC11H9BrN2O2S
Molecular Weight313.18 g/mol
Exact Mass311.96
IUPAC Name(5-bromothiophen-2-yl)methyl 5-aminopyridine-2-carboxylate
SMILESNc1ccc(C(=O)OCc2ccc(Br)s2)nc1
InChIInChI=1S/C11H9BrN2O2S/c12-10-4-2-8(17-10)6-16-11(15)9-3-1-7(13)5-14-9/h1-5H,6,13H2
InChIKeyCKGAREHNUWWNDW-UHFFFAOYSA-N
XLogP2.84
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-2-yl)methyl 5-aminopyridine-2-carboxylate?
The IUPAC name of (5-bromothiophen-2-yl)methyl 5-aminopyridine-2-carboxylate (CID 81317174) is (5-bromothiophen-2-yl)methyl 5-aminopyridine-2-carboxylate.
What is the SMILES notation for (5-bromothiophen-2-yl)methyl 5-aminopyridine-2-carboxylate?
The canonical SMILES for (5-bromothiophen-2-yl)methyl 5-aminopyridine-2-carboxylate is Nc1ccc(C(=O)OCc2ccc(Br)s2)nc1.
What is the InChIKey of (5-bromothiophen-2-yl)methyl 5-aminopyridine-2-carboxylate?
The InChIKey is CKGAREHNUWWNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2S/c12-10-4-2-8(17-10)6-16-11(15)9-3-1-7(13)5-14-9/h1-5H,6,13H2.
What are the key properties of (5-bromothiophen-2-yl)methyl 5-aminopyridine-2-carboxylate?
(5-bromothiophen-2-yl)methyl 5-aminopyridine-2-carboxylate has a molecular weight of 313.18 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-2-yl)methyl 5-aminopyridine-2-carboxylate is sourced from PubChem (CID 81317174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).