ethyl 5-bromo-1-fluorosulfanylpyrrolo[2,3-b]pyridine-3-carboxylate

C10H8BrFN2O2S — CID 153403522

IUPACethyl 5-bromo-1-fluorosulfanylpyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1cn(SF)c2ncc(Br)cc12
InChIInChI=1S/C10H8BrFN2O2S/c1-2-16-10(15)8-5-14(17-12)9-7(8)3-6(11)4-13-9/h3-5H,2H2,1H3
InChIKeyPOBZFENTGFVMGL-UHFFFAOYSA-N
MW319.16 g/mol
LogP3.36
Rot. Bonds3

About ethyl 5-bromo-1-fluorosulfanylpyrrolo[2,3-b]pyridine-3-carboxylate

ethyl 5-bromo-1-fluorosulfanylpyrrolo[2,3-b]pyridine-3-carboxylate (PubChem CID 153403522) has the molecular formula C10H8BrFN2O2S and a molecular weight of 319.16 g/mol. Its IUPAC name is ethyl 5-bromo-1-fluorosulfanylpyrrolo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-1-fluorosulfanylpyrrolo[2,3-b]pyridine-3-carboxylate
PubChem CID153403522
Molecular FormulaC10H8BrFN2O2S
Molecular Weight319.16 g/mol
Exact Mass317.95
IUPAC Nameethyl 5-bromo-1-fluorosulfanylpyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1cn(SF)c2ncc(Br)cc12
InChIInChI=1S/C10H8BrFN2O2S/c1-2-16-10(15)8-5-14(17-12)9-7(8)3-6(11)4-13-9/h3-5H,2H2,1H3
InChIKeyPOBZFENTGFVMGL-UHFFFAOYSA-N
XLogP3.36
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2,5-dibromopyridine-3-carboxylate
CID 46311328
ethyl 6-bromopyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 45073325
ethyl 5-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 91759072
3-hydroxypropyl 6-bromo-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 68750807
ethyl 1-fluorosulfanyl-4-methylimidazole-2-carboxylate
CID 142317096
ethyl 5-bromo-3-iodopyridine-2-carboxylate
CID 133062271
5-bromo-N-ethyl-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide
CID 145183128
ethyl 5-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 91759073
ethyl 6-bromo-4-fluoropyrazolo[1,5-a]pyridine-3-carboxylate
CID 131697608
ethyl 3-bromopyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 135393217
ethyl 3-bromo-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 57387343
ethyl 5-bromo-2-(1,3-dimethoxypropan-2-yloxy)pyridine-3-carboxylate
CID 59353668

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-1-fluorosulfanylpyrrolo[2,3-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-bromo-1-fluorosulfanylpyrrolo[2,3-b]pyridine-3-carboxylate (CID 153403522) is ethyl 5-bromo-1-fluorosulfanylpyrrolo[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-bromo-1-fluorosulfanylpyrrolo[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-bromo-1-fluorosulfanylpyrrolo[2,3-b]pyridine-3-carboxylate is CCOC(=O)c1cn(SF)c2ncc(Br)cc12.
What is the InChIKey of ethyl 5-bromo-1-fluorosulfanylpyrrolo[2,3-b]pyridine-3-carboxylate?
The InChIKey is POBZFENTGFVMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFN2O2S/c1-2-16-10(15)8-5-14(17-12)9-7(8)3-6(11)4-13-9/h3-5H,2H2,1H3.
What are the key properties of ethyl 5-bromo-1-fluorosulfanylpyrrolo[2,3-b]pyridine-3-carboxylate?
ethyl 5-bromo-1-fluorosulfanylpyrrolo[2,3-b]pyridine-3-carboxylate has a molecular weight of 319.16 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-1-fluorosulfanylpyrrolo[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 153403522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).