methyl 2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]acetate

C9H8ClN3O2S — CID 665073

IUPACmethyl 2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc2ncc(Cl)cc2[nH]1
InChIInChI=1S/C9H8ClN3O2S/c1-15-7(14)4-16-9-12-6-2-5(10)3-11-8(6)13-9/h2-3H,4H2,1H3,(H,11,12,13)
InChIKeyHDQAMVZBOCOVKU-UHFFFAOYSA-N
MW257.70 g/mol
LogP1.88
Rot. Bonds3

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

methyl 2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]acetate (PubChem CID 665073) has the molecular formula C9H8ClN3O2S and a molecular weight of 257.70 g/mol. Its IUPAC name is methyl 2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]acetate
PubChem CID665073
Molecular FormulaC9H8ClN3O2S
Molecular Weight257.70 g/mol
Exact Mass257.00
IUPAC Namemethyl 2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc2ncc(Cl)cc2[nH]1
InChIInChI=1S/C9H8ClN3O2S/c1-15-7(14)4-16-9-12-6-2-5(10)3-11-8(6)13-9/h2-3H,4H2,1H3,(H,11,12,13)
InChIKeyHDQAMVZBOCOVKU-UHFFFAOYSA-N
XLogP1.88
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.70
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]acetate (CID 665073) is methyl 2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]acetate is COC(=O)CSc1nc2ncc(Cl)cc2[nH]1.
What is the InChIKey of methyl 2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]acetate?
The InChIKey is HDQAMVZBOCOVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O2S/c1-15-7(14)4-16-9-12-6-2-5(10)3-11-8(6)13-9/h2-3H,4H2,1H3,(H,11,12,13).
What are the key properties of methyl 2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]acetate?
methyl 2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]acetate has a molecular weight of 257.70 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 665073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).