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

C13H15BrN4O3S — CID 5389918

IUPACethyl 2-[[2-[(6-bromo-5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nc2nc(C)c(Br)cc2[nH]1
InChIInChI=1S/C13H15BrN4O3S/c1-3-21-11(20)5-15-10(19)6-22-13-17-9-4-8(14)7(2)16-12(9)18-13/h4H,3,5-6H2,1-2H3,(H,15,19)(H,16,17,18)
InChIKeyJIDCASDALBBXNO-UHFFFAOYSA-N
MW387.26 g/mol
LogP1.80
Rot. Bonds6

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

ethyl 2-[[2-[(6-bromo-5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]acetyl]amino]acetate (PubChem CID 5389918) has the molecular formula C13H15BrN4O3S and a molecular weight of 387.26 g/mol. Its IUPAC name is ethyl 2-[[2-[(6-bromo-5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[(6-bromo-5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]acetyl]amino]acetate
PubChem CID5389918
Molecular FormulaC13H15BrN4O3S
Molecular Weight387.26 g/mol
Exact Mass386.00
IUPAC Nameethyl 2-[[2-[(6-bromo-5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nc2nc(C)c(Br)cc2[nH]1
InChIInChI=1S/C13H15BrN4O3S/c1-3-21-11(20)5-15-10(19)6-22-13-17-9-4-8(14)7(2)16-12(9)18-13/h4H,3,5-6H2,1-2H3,(H,15,19)(H,16,17,18)
InChIKeyJIDCASDALBBXNO-UHFFFAOYSA-N
XLogP1.80
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.26
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(6-bromo-5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[(6-bromo-5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]acetyl]amino]acetate (CID 5389918) is ethyl 2-[[2-[(6-bromo-5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[(6-bromo-5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[(6-bromo-5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]acetyl]amino]acetate is CCOC(=O)CNC(=O)CSc1nc2nc(C)c(Br)cc2[nH]1.
What is the InChIKey of ethyl 2-[[2-[(6-bromo-5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]acetyl]amino]acetate?
The InChIKey is JIDCASDALBBXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O3S/c1-3-21-11(20)5-15-10(19)6-22-13-17-9-4-8(14)7(2)16-12(9)18-13/h4H,3,5-6H2,1-2H3,(H,15,19)(H,16,17,18).
What are the key properties of ethyl 2-[[2-[(6-bromo-5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]acetyl]amino]acetate?
ethyl 2-[[2-[(6-bromo-5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]acetyl]amino]acetate has a molecular weight of 387.26 g/mol, XLogP of 1.80, 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-5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]acetyl]amino]acetate is sourced from PubChem (CID 5389918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).