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

C11H9BrN2O2S — CID 81316379

IUPAC(4-bromothiophen-2-yl)methyl 5-aminopyridine-2-carboxylate
SMILESNc1ccc(C(=O)OCc2cc(Br)cs2)nc1
InChIInChI=1S/C11H9BrN2O2S/c12-7-3-9(17-6-7)5-16-11(15)10-2-1-8(13)4-14-10/h1-4,6H,5,13H2
InChIKeyDNYRYFNLQPOGMU-UHFFFAOYSA-N
MW313.18 g/mol
LogP2.84
Rot. Bonds3

About (4-bromothiophen-2-yl)methyl 5-aminopyridine-2-carboxylate

(4-bromothiophen-2-yl)methyl 5-aminopyridine-2-carboxylate (PubChem CID 81316379) has the molecular formula C11H9BrN2O2S and a molecular weight of 313.18 g/mol. Its IUPAC name is (4-bromothiophen-2-yl)methyl 5-aminopyridine-2-carboxylate.

Molecular Properties

Compound Name(4-bromothiophen-2-yl)methyl 5-aminopyridine-2-carboxylate
PubChem CID81316379
Molecular FormulaC11H9BrN2O2S
Molecular Weight313.18 g/mol
Exact Mass311.96
IUPAC Name(4-bromothiophen-2-yl)methyl 5-aminopyridine-2-carboxylate
SMILESNc1ccc(C(=O)OCc2cc(Br)cs2)nc1
InChIInChI=1S/C11H9BrN2O2S/c12-7-3-9(17-6-7)5-16-11(15)10-2-1-8(13)4-14-10/h1-4,6H,5,13H2
InChIKeyDNYRYFNLQPOGMU-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 (4-bromothiophen-2-yl)methyl 5-aminopyridine-2-carboxylate?
The IUPAC name of (4-bromothiophen-2-yl)methyl 5-aminopyridine-2-carboxylate (CID 81316379) is (4-bromothiophen-2-yl)methyl 5-aminopyridine-2-carboxylate.
What is the SMILES notation for (4-bromothiophen-2-yl)methyl 5-aminopyridine-2-carboxylate?
The canonical SMILES for (4-bromothiophen-2-yl)methyl 5-aminopyridine-2-carboxylate is Nc1ccc(C(=O)OCc2cc(Br)cs2)nc1.
What is the InChIKey of (4-bromothiophen-2-yl)methyl 5-aminopyridine-2-carboxylate?
The InChIKey is DNYRYFNLQPOGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2S/c12-7-3-9(17-6-7)5-16-11(15)10-2-1-8(13)4-14-10/h1-4,6H,5,13H2.
What are the key properties of (4-bromothiophen-2-yl)methyl 5-aminopyridine-2-carboxylate?
(4-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 (4-bromothiophen-2-yl)methyl 5-aminopyridine-2-carboxylate is sourced from PubChem (CID 81316379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).