3-(4-chlorophenyl)sulfanyl-4-phenyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione

C22H15ClN2O2S — CID 110559208

IUPAC3-(4-chlorophenyl)sulfanyl-4-phenyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
SMILESO=C1C(Sc2ccc(Cl)cc2)=C(c2ccccc2)C(=O)N1Cc1cccnc1
InChIInChI=1S/C22H15ClN2O2S/c23-17-8-10-18(11-9-17)28-20-19(16-6-2-1-3-7-16)21(26)25(22(20)27)14-15-5-4-12-24-13-15/h1-13H,14H2
InChIKeyXCMPSCXUPLMRLN-UHFFFAOYSA-N
MW406.89 g/mol
LogP4.81
Rot. Bonds5

About 3-(4-chlorophenyl)sulfanyl-4-phenyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione

3-(4-chlorophenyl)sulfanyl-4-phenyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione (PubChem CID 110559208) has the molecular formula C22H15ClN2O2S and a molecular weight of 406.89 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-4-phenyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-4-phenyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
PubChem CID110559208
Molecular FormulaC22H15ClN2O2S
Molecular Weight406.89 g/mol
Exact Mass406.05
IUPAC Name3-(4-chlorophenyl)sulfanyl-4-phenyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
SMILESO=C1C(Sc2ccc(Cl)cc2)=C(c2ccccc2)C(=O)N1Cc1cccnc1
InChIInChI=1S/C22H15ClN2O2S/c23-17-8-10-18(11-9-17)28-20-19(16-6-2-1-3-7-16)21(26)25(22(20)27)14-15-5-4-12-24-13-15/h1-13H,14H2
InChIKeyXCMPSCXUPLMRLN-UHFFFAOYSA-N
XLogP4.81
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-4-phenyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-4-phenyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione (CID 110559208) is 3-(4-chlorophenyl)sulfanyl-4-phenyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-4-phenyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-4-phenyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione is O=C1C(Sc2ccc(Cl)cc2)=C(c2ccccc2)C(=O)N1Cc1cccnc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-4-phenyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The InChIKey is XCMPSCXUPLMRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN2O2S/c23-17-8-10-18(11-9-17)28-20-19(16-6-2-1-3-7-16)21(26)25(22(20)27)14-15-5-4-12-24-13-15/h1-13H,14H2.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-4-phenyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
3-(4-chlorophenyl)sulfanyl-4-phenyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione has a molecular weight of 406.89 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-4-phenyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110559208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).