methyl 5-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-5-yl)oxy]-2-fluorobenzenecarboximidothioate;hydroiodide

C15H12BrFIN3OS — CID 171076524

IUPACmethyl 5-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-5-yl)oxy]-2-fluorobenzenecarboximidothioate;hydroiodide
SMILESI.[H]/N=C(\SC)c1cc(Oc2ncc3[nH]ccc3c2Br)ccc1F
InChIInChI=1S/C15H11BrFN3OS.HI/c1-22-14(18)10-6-8(2-3-11(10)17)21-15-13(16)9-4-5-19-12(9)7-20-15;/h2-7,18-19H,1H3;1H/b18-14-;
InChIKeyGSARLHMDFQYIIH-NYAKATHWSA-N
MW508.15 g/mol
LogP5.56
Rot. Bonds3

About methyl 5-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-5-yl)oxy]-2-fluorobenzenecarboximidothioate;hydroiodide

methyl 5-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-5-yl)oxy]-2-fluorobenzenecarboximidothioate;hydroiodide (PubChem CID 171076524) has the molecular formula C15H12BrFIN3OS and a molecular weight of 508.15 g/mol. Its IUPAC name is methyl 5-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-5-yl)oxy]-2-fluorobenzenecarboximidothioate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-5-yl)oxy]-2-fluorobenzenecarboximidothioate;hydroiodide
PubChem CID171076524
Molecular FormulaC15H12BrFIN3OS
Molecular Weight508.15 g/mol
Exact Mass506.89
IUPAC Namemethyl 5-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-5-yl)oxy]-2-fluorobenzenecarboximidothioate;hydroiodide
SMILESI.[H]/N=C(\SC)c1cc(Oc2ncc3[nH]ccc3c2Br)ccc1F
InChIInChI=1S/C15H11BrFN3OS.HI/c1-22-14(18)10-6-8(2-3-11(10)17)21-15-13(16)9-4-5-19-12(9)7-20-15;/h2-7,18-19H,1H3;1H/b18-14-;
InChIKeyGSARLHMDFQYIIH-NYAKATHWSA-N
XLogP5.56
TPSA61.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.15
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-5-yl)oxy]-2-fluorobenzenecarboximidothioate;hydroiodide?
The IUPAC name of methyl 5-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-5-yl)oxy]-2-fluorobenzenecarboximidothioate;hydroiodide (CID 171076524) is methyl 5-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-5-yl)oxy]-2-fluorobenzenecarboximidothioate;hydroiodide.
What is the SMILES notation for methyl 5-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-5-yl)oxy]-2-fluorobenzenecarboximidothioate;hydroiodide?
The canonical SMILES for methyl 5-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-5-yl)oxy]-2-fluorobenzenecarboximidothioate;hydroiodide is I.[H]/N=C(\SC)c1cc(Oc2ncc3[nH]ccc3c2Br)ccc1F.
What is the InChIKey of methyl 5-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-5-yl)oxy]-2-fluorobenzenecarboximidothioate;hydroiodide?
The InChIKey is GSARLHMDFQYIIH-NYAKATHWSA-N. The full InChI is InChI=1S/C15H11BrFN3OS.HI/c1-22-14(18)10-6-8(2-3-11(10)17)21-15-13(16)9-4-5-19-12(9)7-20-15;/h2-7,18-19H,1H3;1H/b18-14-;.
What are the key properties of methyl 5-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-5-yl)oxy]-2-fluorobenzenecarboximidothioate;hydroiodide?
methyl 5-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-5-yl)oxy]-2-fluorobenzenecarboximidothioate;hydroiodide has a molecular weight of 508.15 g/mol, XLogP of 5.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-5-yl)oxy]-2-fluorobenzenecarboximidothioate;hydroiodide is sourced from PubChem (CID 171076524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).