[5-bromo-3-[3-(dimethylaminosulfanyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite

C15H13BrIN3S2 — CID 144735612

IUPAC[5-bromo-3-[3-(dimethylaminosulfanyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
SMILESCN(C)Sc1cccc(-c2cn(SI)c3ncc(Br)cc23)c1
InChIInChI=1S/C15H13BrIN3S2/c1-19(2)21-12-5-3-4-10(6-12)14-9-20(22-17)15-13(14)7-11(16)8-18-15/h3-9H,1-2H3
InChIKeyDASMTHDPBQQYOC-UHFFFAOYSA-N
MW506.23 g/mol
LogP5.88
Rot. Bonds4

About [5-bromo-3-[3-(dimethylaminosulfanyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite

[5-bromo-3-[3-(dimethylaminosulfanyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite (PubChem CID 144735612) has the molecular formula C15H13BrIN3S2 and a molecular weight of 506.23 g/mol. Its IUPAC name is [5-bromo-3-[3-(dimethylaminosulfanyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite.

Molecular Properties

Compound Name[5-bromo-3-[3-(dimethylaminosulfanyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
PubChem CID144735612
Molecular FormulaC15H13BrIN3S2
Molecular Weight506.23 g/mol
Exact Mass504.88
IUPAC Name[5-bromo-3-[3-(dimethylaminosulfanyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
SMILESCN(C)Sc1cccc(-c2cn(SI)c3ncc(Br)cc23)c1
InChIInChI=1S/C15H13BrIN3S2/c1-19(2)21-12-5-3-4-10(6-12)14-9-20(22-17)15-13(14)7-11(16)8-18-15/h3-9H,1-2H3
InChIKeyDASMTHDPBQQYOC-UHFFFAOYSA-N
XLogP5.88
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.23
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-3-[3-(dimethylaminosulfanyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?
The IUPAC name of [5-bromo-3-[3-(dimethylaminosulfanyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite (CID 144735612) is [5-bromo-3-[3-(dimethylaminosulfanyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite.
What is the SMILES notation for [5-bromo-3-[3-(dimethylaminosulfanyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?
The canonical SMILES for [5-bromo-3-[3-(dimethylaminosulfanyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite is CN(C)Sc1cccc(-c2cn(SI)c3ncc(Br)cc23)c1.
What is the InChIKey of [5-bromo-3-[3-(dimethylaminosulfanyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?
The InChIKey is DASMTHDPBQQYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrIN3S2/c1-19(2)21-12-5-3-4-10(6-12)14-9-20(22-17)15-13(14)7-11(16)8-18-15/h3-9H,1-2H3.
What are the key properties of [5-bromo-3-[3-(dimethylaminosulfanyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?
[5-bromo-3-[3-(dimethylaminosulfanyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite has a molecular weight of 506.23 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-3-[3-(dimethylaminosulfanyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite is sourced from PubChem (CID 144735612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).