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

C22H14ClFN2O2S — CID 110543518

IUPAC3-(4-chlorophenyl)sulfanyl-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
SMILESO=C1C(Sc2ccc(Cl)cc2)=C(c2ccc(F)cc2)C(=O)N1Cc1ccccn1
InChIInChI=1S/C22H14ClFN2O2S/c23-15-6-10-18(11-7-15)29-20-19(14-4-8-16(24)9-5-14)21(27)26(22(20)28)13-17-3-1-2-12-25-17/h1-12H,13H2
InChIKeyLPELSWXMWMBKSM-UHFFFAOYSA-N
MW424.88 g/mol
LogP4.95
Rot. Bonds5

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

3-(4-chlorophenyl)sulfanyl-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione (PubChem CID 110543518) has the molecular formula C22H14ClFN2O2S and a molecular weight of 424.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
PubChem CID110543518
Molecular FormulaC22H14ClFN2O2S
Molecular Weight424.88 g/mol
Exact Mass424.04
IUPAC Name3-(4-chlorophenyl)sulfanyl-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
SMILESO=C1C(Sc2ccc(Cl)cc2)=C(c2ccc(F)cc2)C(=O)N1Cc1ccccn1
InChIInChI=1S/C22H14ClFN2O2S/c23-15-6-10-18(11-7-15)29-20-19(14-4-8-16(24)9-5-14)21(27)26(22(20)28)13-17-3-1-2-12-25-17/h1-12H,13H2
InChIKeyLPELSWXMWMBKSM-UHFFFAOYSA-N
XLogP4.95
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.88
LogP ≤ 54.95
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-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione (CID 110543518) is 3-(4-chlorophenyl)sulfanyl-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione is O=C1C(Sc2ccc(Cl)cc2)=C(c2ccc(F)cc2)C(=O)N1Cc1ccccn1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
The InChIKey is LPELSWXMWMBKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClFN2O2S/c23-15-6-10-18(11-7-15)29-20-19(14-4-8-16(24)9-5-14)21(27)26(22(20)28)13-17-3-1-2-12-25-17/h1-12H,13H2.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
3-(4-chlorophenyl)sulfanyl-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione has a molecular weight of 424.88 g/mol, XLogP of 4.95, 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-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110543518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).