1-(5-chloro-2-methylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione

C23H18ClNO3S — CID 110573584

IUPAC1-(5-chloro-2-methylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(SCc3ccco3)C(=O)N(c3cc(Cl)ccc3C)C2=O)cc1
InChIInChI=1S/C23H18ClNO3S/c1-14-5-8-16(9-6-14)20-21(29-13-18-4-3-11-28-18)23(27)25(22(20)26)19-12-17(24)10-7-15(19)2/h3-12H,13H2,1-2H3
InChIKeyMHANCFHVLRQWJU-UHFFFAOYSA-N
MW423.92 g/mol
LogP5.77
Rot. Bonds5

About 1-(5-chloro-2-methylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione

1-(5-chloro-2-methylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione (PubChem CID 110573584) has the molecular formula C23H18ClNO3S and a molecular weight of 423.92 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione
PubChem CID110573584
Molecular FormulaC23H18ClNO3S
Molecular Weight423.92 g/mol
Exact Mass423.07
IUPAC Name1-(5-chloro-2-methylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(SCc3ccco3)C(=O)N(c3cc(Cl)ccc3C)C2=O)cc1
InChIInChI=1S/C23H18ClNO3S/c1-14-5-8-16(9-6-14)20-21(29-13-18-4-3-11-28-18)23(27)25(22(20)26)19-12-17(24)10-7-15(19)2/h3-12H,13H2,1-2H3
InChIKeyMHANCFHVLRQWJU-UHFFFAOYSA-N
XLogP5.77
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.92
LogP ≤ 55.77
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-(4-chlorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573967
3-(4-chlorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110571105
1-(2,3-dichlorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574841
1-(4-chloro-2-methylphenyl)-3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110547908
1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110545784
1-(2,3-dimethylphenyl)-3-(3,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110550120
1-(3-chloro-4-methylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione
CID 110561665
1-(3-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573302
1-(5-chloro-2-methylphenyl)-3-ethylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110544849
1-(5-chloro-2-methylphenyl)-3-(4-chlorophenyl)sulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573581
3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110573497
1-(5-chloro-2-methylphenyl)-3-ethylsulfanyl-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542125

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione (CID 110573584) is 1-(5-chloro-2-methylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione is Cc1ccc(C2=C(SCc3ccco3)C(=O)N(c3cc(Cl)ccc3C)C2=O)cc1.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione?
The InChIKey is MHANCFHVLRQWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClNO3S/c1-14-5-8-16(9-6-14)20-21(29-13-18-4-3-11-28-18)23(27)25(22(20)26)19-12-17(24)10-7-15(19)2/h3-12H,13H2,1-2H3.
What are the key properties of 1-(5-chloro-2-methylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione?
1-(5-chloro-2-methylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione has a molecular weight of 423.92 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110573584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).