2-(4-bromophenyl)-3-[2,4,6-tri(propan-2-yl)phenyl]sulfanylimidazo[1,2-a]pyridine

C28H31BrN2S — CID 3764739

IUPAC2-(4-bromophenyl)-3-[2,4,6-tri(propan-2-yl)phenyl]sulfanylimidazo[1,2-a]pyridine
SMILESCC(C)c1cc(C(C)C)c(Sc2c(-c3ccc(Br)cc3)nc3ccccn23)c(C(C)C)c1
InChIInChI=1S/C28H31BrN2S/c1-17(2)21-15-23(18(3)4)27(24(16-21)19(5)6)32-28-26(20-10-12-22(29)13-11-20)30-25-9-7-8-14-31(25)28/h7-19H,1-6H3
InChIKeyIJOKJHPJOGWOEV-UHFFFAOYSA-N
MW507.54 g/mol
LogP9.29
Rot. Bonds6

About 2-(4-bromophenyl)-3-[2,4,6-tri(propan-2-yl)phenyl]sulfanylimidazo[1,2-a]pyridine

2-(4-bromophenyl)-3-[2,4,6-tri(propan-2-yl)phenyl]sulfanylimidazo[1,2-a]pyridine (PubChem CID 3764739) has the molecular formula C28H31BrN2S and a molecular weight of 507.54 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-[2,4,6-tri(propan-2-yl)phenyl]sulfanylimidazo[1,2-a]pyridine.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-[2,4,6-tri(propan-2-yl)phenyl]sulfanylimidazo[1,2-a]pyridine
PubChem CID3764739
Molecular FormulaC28H31BrN2S
Molecular Weight507.54 g/mol
Exact Mass506.14
IUPAC Name2-(4-bromophenyl)-3-[2,4,6-tri(propan-2-yl)phenyl]sulfanylimidazo[1,2-a]pyridine
SMILESCC(C)c1cc(C(C)C)c(Sc2c(-c3ccc(Br)cc3)nc3ccccn23)c(C(C)C)c1
InChIInChI=1S/C28H31BrN2S/c1-17(2)21-15-23(18(3)4)27(24(16-21)19(5)6)32-28-26(20-10-12-22(29)13-11-20)30-25-9-7-8-14-31(25)28/h7-19H,1-6H3
InChIKeyIJOKJHPJOGWOEV-UHFFFAOYSA-N
XLogP9.29
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.54
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-[2,4,6-tri(propan-2-yl)phenyl]sulfanylimidazo[1,2-a]pyridine?
The IUPAC name of 2-(4-bromophenyl)-3-[2,4,6-tri(propan-2-yl)phenyl]sulfanylimidazo[1,2-a]pyridine (CID 3764739) is 2-(4-bromophenyl)-3-[2,4,6-tri(propan-2-yl)phenyl]sulfanylimidazo[1,2-a]pyridine.
What is the SMILES notation for 2-(4-bromophenyl)-3-[2,4,6-tri(propan-2-yl)phenyl]sulfanylimidazo[1,2-a]pyridine?
The canonical SMILES for 2-(4-bromophenyl)-3-[2,4,6-tri(propan-2-yl)phenyl]sulfanylimidazo[1,2-a]pyridine is CC(C)c1cc(C(C)C)c(Sc2c(-c3ccc(Br)cc3)nc3ccccn23)c(C(C)C)c1.
What is the InChIKey of 2-(4-bromophenyl)-3-[2,4,6-tri(propan-2-yl)phenyl]sulfanylimidazo[1,2-a]pyridine?
The InChIKey is IJOKJHPJOGWOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrN2S/c1-17(2)21-15-23(18(3)4)27(24(16-21)19(5)6)32-28-26(20-10-12-22(29)13-11-20)30-25-9-7-8-14-31(25)28/h7-19H,1-6H3.
What are the key properties of 2-(4-bromophenyl)-3-[2,4,6-tri(propan-2-yl)phenyl]sulfanylimidazo[1,2-a]pyridine?
2-(4-bromophenyl)-3-[2,4,6-tri(propan-2-yl)phenyl]sulfanylimidazo[1,2-a]pyridine has a molecular weight of 507.54 g/mol, XLogP of 9.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-[2,4,6-tri(propan-2-yl)phenyl]sulfanylimidazo[1,2-a]pyridine is sourced from PubChem (CID 3764739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).