1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione

C22H15ClFNO3S — CID 110543351

IUPAC1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
SMILESO=C1C(SCc2ccco2)=C(c2ccc(F)cc2)C(=O)N1Cc1ccccc1Cl
InChIInChI=1S/C22H15ClFNO3S/c23-18-6-2-1-4-15(18)12-25-21(26)19(14-7-9-16(24)10-8-14)20(22(25)27)29-13-17-5-3-11-28-17/h1-11H,12-13H2
InChIKeyLMYRQBFPORRUAD-UHFFFAOYSA-N
MW427.88 g/mol
LogP5.29
Rot. Bonds6

About 1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione

1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione (PubChem CID 110543351) has the molecular formula C22H15ClFNO3S and a molecular weight of 427.88 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
PubChem CID110543351
Molecular FormulaC22H15ClFNO3S
Molecular Weight427.88 g/mol
Exact Mass427.04
IUPAC Name1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
SMILESO=C1C(SCc2ccco2)=C(c2ccc(F)cc2)C(=O)N1Cc1ccccc1Cl
InChIInChI=1S/C22H15ClFNO3S/c23-18-6-2-1-4-15(18)12-25-21(26)19(14-7-9-16(24)10-8-14)20(22(25)27)29-13-17-5-3-11-28-17/h1-11H,12-13H2
InChIKeyLMYRQBFPORRUAD-UHFFFAOYSA-N
XLogP5.29
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.88
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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Related Compounds

1-(2-chlorophenyl)-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110546054
3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-pentylpyrrole-2,5-dione
CID 110543668
3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-hexylpyrrole-2,5-dione
CID 110544255
3-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110564436
3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110546945
3-benzylsulfanyl-4-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110544180
1-[(2-chlorophenyl)methyl]-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572019
1-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542043
1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110545784
3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110544767
1-(3-chloro-4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione
CID 110561079
3-(furan-2-ylmethylsulfanyl)-1-hexyl-4-phenylpyrrole-2,5-dione
CID 110559998

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione (CID 110543351) is 1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione is O=C1C(SCc2ccco2)=C(c2ccc(F)cc2)C(=O)N1Cc1ccccc1Cl.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?
The InChIKey is LMYRQBFPORRUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFNO3S/c23-18-6-2-1-4-15(18)12-25-21(26)19(14-7-9-16(24)10-8-14)20(22(25)27)29-13-17-5-3-11-28-17/h1-11H,12-13H2.
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?
1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione has a molecular weight of 427.88 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione is sourced from PubChem (CID 110543351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).