[2-[(3-benzoyloxy-2-pyridinyl)disulfanyl]-3-pyridinyl] benzoate

C24H16N2O4S2 — CID 570399

IUPAC[2-[(3-benzoyloxy-2-pyridinyl)disulfanyl]-3-pyridinyl] benzoate
SMILESO=C(Oc1cccnc1SSc1ncccc1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H16N2O4S2/c27-23(17-9-3-1-4-10-17)29-19-13-7-15-25-21(19)31-32-22-20(14-8-16-26-22)30-24(28)18-11-5-2-6-12-18/h1-16H
InChIKeyRCDHXOKMQNMCRX-UHFFFAOYSA-N
MW460.54 g/mol
LogP5.71
Rot. Bonds7

About [2-[(3-benzoyloxy-2-pyridinyl)disulfanyl]-3-pyridinyl] benzoate

[2-[(3-benzoyloxy-2-pyridinyl)disulfanyl]-3-pyridinyl] benzoate (PubChem CID 570399) has the molecular formula C24H16N2O4S2 and a molecular weight of 460.54 g/mol. Its IUPAC name is [2-[(3-benzoyloxy-2-pyridinyl)disulfanyl]-3-pyridinyl] benzoate.

Molecular Properties

Compound Name[2-[(3-benzoyloxy-2-pyridinyl)disulfanyl]-3-pyridinyl] benzoate
PubChem CID570399
Molecular FormulaC24H16N2O4S2
Molecular Weight460.54 g/mol
Exact Mass460.06
IUPAC Name[2-[(3-benzoyloxy-2-pyridinyl)disulfanyl]-3-pyridinyl] benzoate
SMILESO=C(Oc1cccnc1SSc1ncccc1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H16N2O4S2/c27-23(17-9-3-1-4-10-17)29-19-13-7-15-25-21(19)31-32-22-20(14-8-16-26-22)30-24(28)18-11-5-2-6-12-18/h1-16H
InChIKeyRCDHXOKMQNMCRX-UHFFFAOYSA-N
XLogP5.71
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.54
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[(3-benzoyloxy-2-pyridinyl)disulfanyl]-3-pyridinyl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-benzoyloxy-2-pyridin-2-ylphenyl) benzoate
CID 46187631
(3-acetyloxy-2-pyridin-2-ylphenyl) benzoate
CID 46187630
(2-benzoyloxyphenyl)sulfanylformic acid
CID 88500039
2-bicyclo[2.2.0]hexa-1(4),2,5-trienyl benzoate
CID 19830736
[2-(2-hydroxyphenyl)phenyl] benzoate
CID 14400054
[2-(2-oxopropoxy)phenyl] benzoate
CID 2142046
thieno[2,3-b]pyridin-2-yl benzoate
CID 167343123
[2-(2,2-dimethylpropanoyloxy)phenyl] benzoate
CID 2320209
(5-hydroxynaphthalen-1-yl) benzoate
CID 646429
(2-tert-butylphenyl) benzoate
CID 734595
(2-cyanatophenyl) benzoate
CID 151830190
(2-nitrooxyphenyl) benzoate
CID 151932386

Frequently Asked Questions

What is the IUPAC name of [2-[(3-benzoyloxy-2-pyridinyl)disulfanyl]-3-pyridinyl] benzoate?
The IUPAC name of [2-[(3-benzoyloxy-2-pyridinyl)disulfanyl]-3-pyridinyl] benzoate (CID 570399) is [2-[(3-benzoyloxy-2-pyridinyl)disulfanyl]-3-pyridinyl] benzoate.
What is the SMILES notation for [2-[(3-benzoyloxy-2-pyridinyl)disulfanyl]-3-pyridinyl] benzoate?
The canonical SMILES for [2-[(3-benzoyloxy-2-pyridinyl)disulfanyl]-3-pyridinyl] benzoate is O=C(Oc1cccnc1SSc1ncccc1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [2-[(3-benzoyloxy-2-pyridinyl)disulfanyl]-3-pyridinyl] benzoate?
The InChIKey is RCDHXOKMQNMCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O4S2/c27-23(17-9-3-1-4-10-17)29-19-13-7-15-25-21(19)31-32-22-20(14-8-16-26-22)30-24(28)18-11-5-2-6-12-18/h1-16H.
What are the key properties of [2-[(3-benzoyloxy-2-pyridinyl)disulfanyl]-3-pyridinyl] benzoate?
[2-[(3-benzoyloxy-2-pyridinyl)disulfanyl]-3-pyridinyl] benzoate has a molecular weight of 460.54 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-benzoyloxy-2-pyridinyl)disulfanyl]-3-pyridinyl] benzoate is sourced from PubChem (CID 570399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).