1-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one

C12H14BrN3OS — CID 665327

IUPAC1-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CSc1nc2ncc(Br)cc2[nH]1
InChIInChI=1S/C12H14BrN3OS/c1-12(2,3)9(17)6-18-11-15-8-4-7(13)5-14-10(8)16-11/h4-5H,6H2,1-3H3,(H,14,15,16)
InChIKeyFVAYOVRLQKMITF-UHFFFAOYSA-N
MW328.24 g/mol
LogP3.43
Rot. Bonds3

About 1-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one

1-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one (PubChem CID 665327) has the molecular formula C12H14BrN3OS and a molecular weight of 328.24 g/mol. Its IUPAC name is 1-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one
PubChem CID665327
Molecular FormulaC12H14BrN3OS
Molecular Weight328.24 g/mol
Exact Mass327.00
IUPAC Name1-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CSc1nc2ncc(Br)cc2[nH]1
InChIInChI=1S/C12H14BrN3OS/c1-12(2,3)9(17)6-18-11-15-8-4-7(13)5-14-10(8)16-11/h4-5H,6H2,1-3H3,(H,14,15,16)
InChIKeyFVAYOVRLQKMITF-UHFFFAOYSA-N
XLogP3.43
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one (CID 665327) is 1-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)CSc1nc2ncc(Br)cc2[nH]1.
What is the InChIKey of 1-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one?
The InChIKey is FVAYOVRLQKMITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3OS/c1-12(2,3)9(17)6-18-11-15-8-4-7(13)5-14-10(8)16-11/h4-5H,6H2,1-3H3,(H,14,15,16).
What are the key properties of 1-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one?
1-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one has a molecular weight of 328.24 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 665327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).