(4-amino-3-bromo-7-pyridin-3-ylthieno[3,2-c]pyridin-6-yl)boronic acid

C12H9BBrN3O2S — CID 90948807

IUPAC(4-amino-3-bromo-7-pyridin-3-ylthieno[3,2-c]pyridin-6-yl)boronic acid
SMILESNc1nc(B(O)O)c(-c2cccnc2)c2scc(Br)c12
InChIInChI=1S/C12H9BBrN3O2S/c14-7-5-20-10-8(6-2-1-3-16-4-6)11(13(18)19)17-12(15)9(7)10/h1-5,18-19H,(H2,15,17)
InChIKeyVGAIXXWOSSWIGX-UHFFFAOYSA-N
MW350.01 g/mol
LogP1.38
Rot. Bonds2

About (4-amino-3-bromo-7-pyridin-3-ylthieno[3,2-c]pyridin-6-yl)boronic acid

(4-amino-3-bromo-7-pyridin-3-ylthieno[3,2-c]pyridin-6-yl)boronic acid (PubChem CID 90948807) has the molecular formula C12H9BBrN3O2S and a molecular weight of 350.01 g/mol. Its IUPAC name is (4-amino-3-bromo-7-pyridin-3-ylthieno[3,2-c]pyridin-6-yl)boronic acid.

Molecular Properties

Compound Name(4-amino-3-bromo-7-pyridin-3-ylthieno[3,2-c]pyridin-6-yl)boronic acid
PubChem CID90948807
Molecular FormulaC12H9BBrN3O2S
Molecular Weight350.01 g/mol
Exact Mass348.97
IUPAC Name(4-amino-3-bromo-7-pyridin-3-ylthieno[3,2-c]pyridin-6-yl)boronic acid
SMILESNc1nc(B(O)O)c(-c2cccnc2)c2scc(Br)c12
InChIInChI=1S/C12H9BBrN3O2S/c14-7-5-20-10-8(6-2-1-3-16-4-6)11(13(18)19)17-12(15)9(7)10/h1-5,18-19H,(H2,15,17)
InChIKeyVGAIXXWOSSWIGX-UHFFFAOYSA-N
XLogP1.38
TPSA92.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.01
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-pyridin-3-ylpyrimidin-4-amine
CID 66302850
3-(2,6-dibromophenyl)pyridine
CID 76539776
5-(5-bromothiophen-3-yl)-4-pyridin-3-yl-1,2-oxazol-3-amine
CID 107967228
3-(4-bromothiophen-2-yl)pyridine
CID 22180781
3-bromo-5-pyridin-3-ylpyrazin-2-amine
CID 139409463
5-bromo-3-pyridin-3-ylpyridin-2-amine
CID 119084821
3-(4-pyridin-3-ylthiophen-3-yl)pyridine
CID 46316707
5-(4-bromo-3-chlorophenyl)-4-pyridin-3-yl-1H-pyrazol-3-amine
CID 81296185
5-pyridin-3-ylpyrimidine-2,4-diamine
CID 118493821
5-pyridin-3-yl-4-(1,3-thiazol-2-yl)pyridine-2,3-diamine;hydrochloride
CID 175923522
5-(2-bromo-4-fluorophenyl)-4-pyridin-3-yl-1H-pyrazol-3-amine
CID 80523751
5-N-[(4-bromothiophen-2-yl)methyl]-5-N-methyl-4-pyridin-3-yl-1,2-thiazole-3,5-diamine
CID 103361301

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-bromo-7-pyridin-3-ylthieno[3,2-c]pyridin-6-yl)boronic acid?
The IUPAC name of (4-amino-3-bromo-7-pyridin-3-ylthieno[3,2-c]pyridin-6-yl)boronic acid (CID 90948807) is (4-amino-3-bromo-7-pyridin-3-ylthieno[3,2-c]pyridin-6-yl)boronic acid.
What is the SMILES notation for (4-amino-3-bromo-7-pyridin-3-ylthieno[3,2-c]pyridin-6-yl)boronic acid?
The canonical SMILES for (4-amino-3-bromo-7-pyridin-3-ylthieno[3,2-c]pyridin-6-yl)boronic acid is Nc1nc(B(O)O)c(-c2cccnc2)c2scc(Br)c12.
What is the InChIKey of (4-amino-3-bromo-7-pyridin-3-ylthieno[3,2-c]pyridin-6-yl)boronic acid?
The InChIKey is VGAIXXWOSSWIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BBrN3O2S/c14-7-5-20-10-8(6-2-1-3-16-4-6)11(13(18)19)17-12(15)9(7)10/h1-5,18-19H,(H2,15,17).
What are the key properties of (4-amino-3-bromo-7-pyridin-3-ylthieno[3,2-c]pyridin-6-yl)boronic acid?
(4-amino-3-bromo-7-pyridin-3-ylthieno[3,2-c]pyridin-6-yl)boronic acid has a molecular weight of 350.01 g/mol, XLogP of 1.38, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-bromo-7-pyridin-3-ylthieno[3,2-c]pyridin-6-yl)boronic acid is sourced from PubChem (CID 90948807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).