2-[2-phenyl-5-(6-pyridin-2-ylsulfanyl-2-pyridinyl)-3-pyridinyl]benzenethiol

C27H19N3S2 — CID 153280367

IUPAC2-[2-phenyl-5-(6-pyridin-2-ylsulfanyl-2-pyridinyl)-3-pyridinyl]benzenethiol
SMILESSc1ccccc1-c1cc(-c2cccc(Sc3ccccn3)n2)cnc1-c1ccccc1
InChIInChI=1S/C27H19N3S2/c31-24-13-5-4-11-21(24)22-17-20(18-29-27(22)19-9-2-1-3-10-19)23-12-8-15-26(30-23)32-25-14-6-7-16-28-25/h1-18,31H
InChIKeyVREBYQKJTZWWMC-UHFFFAOYSA-N
MW449.60 g/mol
LogP7.31
Rot. Bonds5

About 2-[2-phenyl-5-(6-pyridin-2-ylsulfanyl-2-pyridinyl)-3-pyridinyl]benzenethiol

2-[2-phenyl-5-(6-pyridin-2-ylsulfanyl-2-pyridinyl)-3-pyridinyl]benzenethiol (PubChem CID 153280367) has the molecular formula C27H19N3S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is 2-[2-phenyl-5-(6-pyridin-2-ylsulfanyl-2-pyridinyl)-3-pyridinyl]benzenethiol.

Molecular Properties

Compound Name2-[2-phenyl-5-(6-pyridin-2-ylsulfanyl-2-pyridinyl)-3-pyridinyl]benzenethiol
PubChem CID153280367
Molecular FormulaC27H19N3S2
Molecular Weight449.60 g/mol
Exact Mass449.10
IUPAC Name2-[2-phenyl-5-(6-pyridin-2-ylsulfanyl-2-pyridinyl)-3-pyridinyl]benzenethiol
SMILESSc1ccccc1-c1cc(-c2cccc(Sc3ccccn3)n2)cnc1-c1ccccc1
InChIInChI=1S/C27H19N3S2/c31-24-13-5-4-11-21(24)22-17-20(18-29-27(22)19-9-2-1-3-10-19)23-12-8-15-26(30-23)32-25-14-6-7-16-28-25/h1-18,31H
InChIKeyVREBYQKJTZWWMC-UHFFFAOYSA-N
XLogP7.31
TPSA38.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[5-(6-pyridin-2-ylsulfanyl-2-pyridinyl)-3-pyridinyl]phenol
CID 153280568
2-[6-phenyl-4-(6-pyridin-2-ylsulfanyl-2-pyridinyl)-3H-pyridin-3-id-2-yl]phenol;platinum
CID 153280455
platinum;2-[6-(6-pyridin-2-ylsulfanyl-2-pyridinyl)-5H-pyrimidin-5-id-4-yl]phenol
CID 153280473
2-phenyl-5-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]pyridine
CID 122487708
2-fluoro-6-pyridin-2-ylsulfanylpyridine
CID 61228221
2-[3-(2-phenylphenyl)phenyl]pyridine
CID 59403973
5-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)phenyl]pyridine
CID 153458177
2-[3,5-bis[6-(3-pyridin-2-ylphenyl)-2-pyridinyl]phenyl]-6-(3-pyridin-2-ylphenyl)pyridine
CID 102128660
3,6-diphenyl-2-pyridin-2-ylpyridine
CID 11652473
5-anthracen-1-yl-2-pyridin-2-ylpyridine
CID 58813785
2-(3-phenylbenzene-2-id-1-yl)-6-pyridin-2-ylsulfanylpyridine;platinum(2+)
CID 58871037
2-phenyl-3-pyridin-2-ylsulfanylimidazo[1,2-a]pyridine
CID 122210716

Frequently Asked Questions

What is the IUPAC name of 2-[2-phenyl-5-(6-pyridin-2-ylsulfanyl-2-pyridinyl)-3-pyridinyl]benzenethiol?
The IUPAC name of 2-[2-phenyl-5-(6-pyridin-2-ylsulfanyl-2-pyridinyl)-3-pyridinyl]benzenethiol (CID 153280367) is 2-[2-phenyl-5-(6-pyridin-2-ylsulfanyl-2-pyridinyl)-3-pyridinyl]benzenethiol.
What is the SMILES notation for 2-[2-phenyl-5-(6-pyridin-2-ylsulfanyl-2-pyridinyl)-3-pyridinyl]benzenethiol?
The canonical SMILES for 2-[2-phenyl-5-(6-pyridin-2-ylsulfanyl-2-pyridinyl)-3-pyridinyl]benzenethiol is Sc1ccccc1-c1cc(-c2cccc(Sc3ccccn3)n2)cnc1-c1ccccc1.
What is the InChIKey of 2-[2-phenyl-5-(6-pyridin-2-ylsulfanyl-2-pyridinyl)-3-pyridinyl]benzenethiol?
The InChIKey is VREBYQKJTZWWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3S2/c31-24-13-5-4-11-21(24)22-17-20(18-29-27(22)19-9-2-1-3-10-19)23-12-8-15-26(30-23)32-25-14-6-7-16-28-25/h1-18,31H.
What are the key properties of 2-[2-phenyl-5-(6-pyridin-2-ylsulfanyl-2-pyridinyl)-3-pyridinyl]benzenethiol?
2-[2-phenyl-5-(6-pyridin-2-ylsulfanyl-2-pyridinyl)-3-pyridinyl]benzenethiol has a molecular weight of 449.60 g/mol, XLogP of 7.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-phenyl-5-(6-pyridin-2-ylsulfanyl-2-pyridinyl)-3-pyridinyl]benzenethiol is sourced from PubChem (CID 153280367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).