4-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]benzoate

C14H9ClN3O2S- — CID 6984441

IUPAC4-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]benzoate
SMILESO=C([O-])c1ccc(CSc2nc3ncc(Cl)cc3[nH]2)cc1
InChIInChI=1S/C14H10ClN3O2S/c15-10-5-11-12(16-6-10)18-14(17-11)21-7-8-1-3-9(4-2-8)13(19)20/h1-6H,7H2,(H,19,20)(H,16,17,18)/p-1
InChIKeyWXXIMCLAXDFFFJ-UHFFFAOYSA-M
MW318.77 g/mol
LogP2.27
Rot. Bonds4

About 4-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]benzoate

4-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]benzoate (PubChem CID 6984441) has the molecular formula C14H9ClN3O2S- and a molecular weight of 318.77 g/mol. Its IUPAC name is 4-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Name4-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]benzoate
PubChem CID6984441
Molecular FormulaC14H9ClN3O2S-
Molecular Weight318.77 g/mol
Exact Mass318.01
IUPAC Name4-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]benzoate
SMILESO=C([O-])c1ccc(CSc2nc3ncc(Cl)cc3[nH]2)cc1
InChIInChI=1S/C14H10ClN3O2S/c15-10-5-11-12(16-6-10)18-14(17-11)21-7-8-1-3-9(4-2-8)13(19)20/h1-6H,7H2,(H,19,20)(H,16,17,18)/p-1
InChIKeyWXXIMCLAXDFFFJ-UHFFFAOYSA-M
XLogP2.27
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.77
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-2-[(4-nitrophenyl)methylsulfanyl]-1H-imidazo[4,5-b]pyridine
CID 1422924
2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 2045265
6-chloro-2-[(3-phenoxyphenyl)methylsulfanyl]-1H-imidazo[4,5-b]pyridine
CID 166338015
2-[(4-chlorophenyl)methylsulfanyl]-1H-imidazo[4,5-b]pyridine
CID 580871
2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7624770
2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-(methylcarbamoyl)acetamide
CID 7624471
N-(3-acetylphenyl)-2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]acetamide
CID 7624647
2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-(3,4-difluorophenyl)acetamide
CID 3800639
2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 2048600
2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide
CID 7624317
propyl 4-[[2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 7624371
2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 8853296

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of 4-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]benzoate (CID 6984441) is 4-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for 4-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for 4-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]benzoate is O=C([O-])c1ccc(CSc2nc3ncc(Cl)cc3[nH]2)cc1.
What is the InChIKey of 4-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]benzoate?
The InChIKey is WXXIMCLAXDFFFJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H10ClN3O2S/c15-10-5-11-12(16-6-10)18-14(17-11)21-7-8-1-3-9(4-2-8)13(19)20/h1-6H,7H2,(H,19,20)(H,16,17,18)/p-1.
What are the key properties of 4-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]benzoate?
4-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]benzoate has a molecular weight of 318.77 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 6984441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).