ethyl 2-[[2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]acetyl]amino]acetate

C12H13BrN4O3S — CID 665339

IUPACethyl 2-[[2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nc2ncc(Br)cc2[nH]1
InChIInChI=1S/C12H13BrN4O3S/c1-2-20-10(19)5-14-9(18)6-21-12-16-8-3-7(13)4-15-11(8)17-12/h3-4H,2,5-6H2,1H3,(H,14,18)(H,15,16,17)
InChIKeyWJPMNPBYYIALMI-UHFFFAOYSA-N
MW373.23 g/mol
LogP1.49
Rot. Bonds6

About ethyl 2-[[2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]acetyl]amino]acetate

ethyl 2-[[2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]acetyl]amino]acetate (PubChem CID 665339) has the molecular formula C12H13BrN4O3S and a molecular weight of 373.23 g/mol. Its IUPAC name is ethyl 2-[[2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]acetyl]amino]acetate
PubChem CID665339
Molecular FormulaC12H13BrN4O3S
Molecular Weight373.23 g/mol
Exact Mass371.99
IUPAC Nameethyl 2-[[2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nc2ncc(Br)cc2[nH]1
InChIInChI=1S/C12H13BrN4O3S/c1-2-20-10(19)5-14-9(18)6-21-12-16-8-3-7(13)4-15-11(8)17-12/h3-4H,2,5-6H2,1H3,(H,14,18)(H,15,16,17)
InChIKeyWJPMNPBYYIALMI-UHFFFAOYSA-N
XLogP1.49
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.23
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]acetyl]amino]acetate with MolForge

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Related Compounds

ethyl 2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)methylsulfanyl]acetate
CID 56806582
2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 17413369
2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-(2,4,6-tribromophenyl)acetamide
CID 1423262
2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 3690567
2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 3830022
2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 2042300
ethyl 2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate
CID 135561440
ethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]acetate
CID 647473
2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 3777228
ethyl 2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]acetate
CID 47257649
(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)methyl 3-methylbutanoate
CID 56805941
ethyl 2-[[2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]acetate
CID 135893342

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]acetyl]amino]acetate (CID 665339) is ethyl 2-[[2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]acetyl]amino]acetate is CCOC(=O)CNC(=O)CSc1nc2ncc(Br)cc2[nH]1.
What is the InChIKey of ethyl 2-[[2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]acetyl]amino]acetate?
The InChIKey is WJPMNPBYYIALMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O3S/c1-2-20-10(19)5-14-9(18)6-21-12-16-8-3-7(13)4-15-11(8)17-12/h3-4H,2,5-6H2,1H3,(H,14,18)(H,15,16,17).
What are the key properties of ethyl 2-[[2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]acetyl]amino]acetate?
ethyl 2-[[2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]acetyl]amino]acetate has a molecular weight of 373.23 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]acetyl]amino]acetate is sourced from PubChem (CID 665339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).