methyl 4-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-ylsulfanyl)benzoate

C15H11FN2O2S — CID 146234674

IUPACmethyl 4-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-ylsulfanyl)benzoate
SMILESCOC(=O)c1ccc(F)cc1Sc1cnc2[nH]ccc2c1
InChIInChI=1S/C15H11FN2O2S/c1-20-15(19)12-3-2-10(16)7-13(12)21-11-6-9-4-5-17-14(9)18-8-11/h2-8H,1H3,(H,17,18)
InChIKeyJNJKPUIHWPBQIH-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.64
Rot. Bonds3

About methyl 4-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-ylsulfanyl)benzoate

methyl 4-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-ylsulfanyl)benzoate (PubChem CID 146234674) has the molecular formula C15H11FN2O2S and a molecular weight of 302.33 g/mol. Its IUPAC name is methyl 4-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-ylsulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-ylsulfanyl)benzoate
PubChem CID146234674
Molecular FormulaC15H11FN2O2S
Molecular Weight302.33 g/mol
Exact Mass302.05
IUPAC Namemethyl 4-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-ylsulfanyl)benzoate
SMILESCOC(=O)c1ccc(F)cc1Sc1cnc2[nH]ccc2c1
InChIInChI=1S/C15H11FN2O2S/c1-20-15(19)12-3-2-10(16)7-13(12)21-11-6-9-4-5-17-14(9)18-8-11/h2-8H,1H3,(H,17,18)
InChIKeyJNJKPUIHWPBQIH-UHFFFAOYSA-N
XLogP3.64
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-ylsulfanyl)benzoate?
The IUPAC name of methyl 4-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-ylsulfanyl)benzoate (CID 146234674) is methyl 4-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-ylsulfanyl)benzoate.
What is the SMILES notation for methyl 4-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-ylsulfanyl)benzoate?
The canonical SMILES for methyl 4-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-ylsulfanyl)benzoate is COC(=O)c1ccc(F)cc1Sc1cnc2[nH]ccc2c1.
What is the InChIKey of methyl 4-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-ylsulfanyl)benzoate?
The InChIKey is JNJKPUIHWPBQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O2S/c1-20-15(19)12-3-2-10(16)7-13(12)21-11-6-9-4-5-17-14(9)18-8-11/h2-8H,1H3,(H,17,18).
What are the key properties of methyl 4-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-ylsulfanyl)benzoate?
methyl 4-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-ylsulfanyl)benzoate has a molecular weight of 302.33 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-ylsulfanyl)benzoate is sourced from PubChem (CID 146234674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).