1-(3-chloro-4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione

C21H13ClFNO3S — CID 110561079

IUPAC1-(3-chloro-4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione
SMILESO=C1C(SCc2ccco2)=C(c2ccccc2)C(=O)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C21H13ClFNO3S/c22-16-11-14(8-9-17(16)23)24-20(25)18(13-5-2-1-3-6-13)19(21(24)26)28-12-15-7-4-10-27-15/h1-11H,12H2
InChIKeyYFXXYMSSDIEWOH-UHFFFAOYSA-N
MW413.86 g/mol
LogP5.29
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione

1-(3-chloro-4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione (PubChem CID 110561079) has the molecular formula C21H13ClFNO3S and a molecular weight of 413.86 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione
PubChem CID110561079
Molecular FormulaC21H13ClFNO3S
Molecular Weight413.86 g/mol
Exact Mass413.03
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione
SMILESO=C1C(SCc2ccco2)=C(c2ccccc2)C(=O)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C21H13ClFNO3S/c22-16-11-14(8-9-17(16)23)24-20(25)18(13-5-2-1-3-6-13)19(21(24)26)28-12-15-7-4-10-27-15/h1-11H,12H2
InChIKeyYFXXYMSSDIEWOH-UHFFFAOYSA-N
XLogP5.29
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.86
LogP ≤ 55.29
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 1-(3-chloro-4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione (CID 110561079) is 1-(3-chloro-4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione is O=C1C(SCc2ccco2)=C(c2ccccc2)C(=O)N1c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione?
The InChIKey is YFXXYMSSDIEWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClFNO3S/c22-16-11-14(8-9-17(16)23)24-20(25)18(13-5-2-1-3-6-13)19(21(24)26)28-12-15-7-4-10-27-15/h1-11H,12H2.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione?
1-(3-chloro-4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione has a molecular weight of 413.86 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110561079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).